[4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide

C69H75F3N9O5P — CID 168944589

IUPAC[4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
SMILESC=C(Nc1c(C)cc(CO)cc1C)c1nccc(-c2ccccc2C(F)(F)P)n1.CC.CCCc1cc(C)c(NC(=O)c2nccc(-c3cc(F)ccc3C)n2)c(C)c1.CCOc1ccccc1-c1ccnc(C(=O)Nc2c(C)cc(CO)cc2C)n1
InChIInChI=1S/C23H24FN3O.C22H22F2N3OP.C22H23N3O3.C2H6/c1-5-6-17-11-15(3)21(16(4)12-17)27-23(28)22-25-10-9-20(26-22)19-13-18(24)8-7-14(19)2;1-13-10-16(12-28)11-14(2)20(13)26-15(3)21-25-9-8-19(27-21)17-6-4-5-7-18(17)22(23,24)29;1-4-28-19-8-6-5-7-17(19)18-9-10-23-21(24-18)22(27)25-20-14(2)11-16(13-26)12-15(20)3;1-2/h7-13H,5-6H2,1-4H3,(H,27,28);4-11,26,28H,3,12,29H2,1-2H3;5-12,26H,4,13H2,1-3H3,(H,25,27);1-2H3
InChIKeyDWEXCAMEEVDFOM-UHFFFAOYSA-N
MW1198.38 g/mol
LogP15.60
Rot. Bonds17

About [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide

[4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide (PubChem CID 168944589) has the molecular formula C69H75F3N9O5P and a molecular weight of 1198.38 g/mol. Its IUPAC name is [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name[4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
PubChem CID168944589
Molecular FormulaC69H75F3N9O5P
Molecular Weight1198.38 g/mol
Exact Mass1197.56
IUPAC Name[4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
SMILESC=C(Nc1c(C)cc(CO)cc1C)c1nccc(-c2ccccc2C(F)(F)P)n1.CC.CCCc1cc(C)c(NC(=O)c2nccc(-c3cc(F)ccc3C)n2)c(C)c1.CCOc1ccccc1-c1ccnc(C(=O)Nc2c(C)cc(CO)cc2C)n1
InChIInChI=1S/C23H24FN3O.C22H22F2N3OP.C22H23N3O3.C2H6/c1-5-6-17-11-15(3)21(16(4)12-17)27-23(28)22-25-10-9-20(26-22)19-13-18(24)8-7-14(19)2;1-13-10-16(12-28)11-14(2)20(13)26-15(3)21-25-9-8-19(27-21)17-6-4-5-7-18(17)22(23,24)29;1-4-28-19-8-6-5-7-17(19)18-9-10-23-21(24-18)22(27)25-20-14(2)11-16(13-26)12-15(20)3;1-2/h7-13H,5-6H2,1-4H3,(H,27,28);4-11,26,28H,3,12,29H2,1-2H3;5-12,26H,4,13H2,1-3H3,(H,25,27);1-2H3
InChIKeyDWEXCAMEEVDFOM-UHFFFAOYSA-N
XLogP15.60
TPSA197.26 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.38
LogP ≤ 515.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The IUPAC name of [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide (CID 168944589) is [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The canonical SMILES for [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide is C=C(Nc1c(C)cc(CO)cc1C)c1nccc(-c2ccccc2C(F)(F)P)n1.CC.CCCc1cc(C)c(NC(=O)c2nccc(-c3cc(F)ccc3C)n2)c(C)c1.CCOc1ccccc1-c1ccnc(C(=O)Nc2c(C)cc(CO)cc2C)n1.
What is the InChIKey of [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The InChIKey is DWEXCAMEEVDFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O.C22H22F2N3OP.C22H23N3O3.C2H6/c1-5-6-17-11-15(3)21(16(4)12-17)27-23(28)22-25-10-9-20(26-22)19-13-18(24)8-7-14(19)2;1-13-10-16(12-28)11-14(2)20(13)26-15(3)21-25-9-8-19(27-21)17-6-4-5-7-18(17)22(23,24)29;1-4-28-19-8-6-5-7-17(19)18-9-10-23-21(24-18)22(27)25-20-14(2)11-16(13-26)12-15(20)3;1-2/h7-13H,5-6H2,1-4H3,(H,27,28);4-11,26,28H,3,12,29H2,1-2H3;5-12,26H,4,13H2,1-3H3,(H,25,27);1-2H3.
What are the key properties of [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
[4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide has a molecular weight of 1198.38 g/mol, XLogP of 15.60, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-[difluoro(phosphanyl)methyl]phenyl]pyrimidin-2-yl]ethenylamino]-3,5-dimethylphenyl]methanol;N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 168944589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).