[(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid

C35H39ClF2N6O3 — CID 69201919

IUPAC[(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(N(C(=O)O)C(c3c(C)cc(C)cc3C)c3c(F)ccc(F)c3Cl)n2)cc1
InChIInChI=1S/C35H39ClF2N6O3/c1-7-43(8-2)18-17-42(6)33(45)24-9-11-25(12-10-24)40-34-39-16-15-28(41-34)44(35(46)47)32(29-22(4)19-21(3)20-23(29)5)30-26(37)13-14-27(38)31(30)36/h9-16,19-20,32H,7-8,17-18H2,1-6H3,(H,46,47)(H,39,40,41)
InChIKeyJZCTZHMYSLHPOA-UHFFFAOYSA-N
MW665.19 g/mol
LogP7.76
Rot. Bonds12

About [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid

[(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69201919) has the molecular formula C35H39ClF2N6O3 and a molecular weight of 665.19 g/mol. Its IUPAC name is [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69201919
Molecular FormulaC35H39ClF2N6O3
Molecular Weight665.19 g/mol
Exact Mass664.27
IUPAC Name[(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(N(C(=O)O)C(c3c(C)cc(C)cc3C)c3c(F)ccc(F)c3Cl)n2)cc1
InChIInChI=1S/C35H39ClF2N6O3/c1-7-43(8-2)18-17-42(6)33(45)24-9-11-25(12-10-24)40-34-39-16-15-28(41-34)44(35(46)47)32(29-22(4)19-21(3)20-23(29)5)30-26(37)13-14-27(38)31(30)36/h9-16,19-20,32H,7-8,17-18H2,1-6H3,(H,46,47)(H,39,40,41)
InChIKeyJZCTZHMYSLHPOA-UHFFFAOYSA-N
XLogP7.76
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.19
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid (CID 69201919) is [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid is CCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(N(C(=O)O)C(c3c(C)cc(C)cc3C)c3c(F)ccc(F)c3Cl)n2)cc1.
What is the InChIKey of [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is JZCTZHMYSLHPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF2N6O3/c1-7-43(8-2)18-17-42(6)33(45)24-9-11-25(12-10-24)40-34-39-16-15-28(41-34)44(35(46)47)32(29-22(4)19-21(3)20-23(29)5)30-26(37)13-14-27(38)31(30)36/h9-16,19-20,32H,7-8,17-18H2,1-6H3,(H,46,47)(H,39,40,41).
What are the key properties of [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
[(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 665.19 g/mol, XLogP of 7.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-3,6-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69201919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).