methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate

C25H25ClN4O4 — CID 155967957

IUPACmethyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(NC(=O)c2nc(NCCc3ccccc3)ncc2Cl)(c2ccc(O)cc2)C1
InChIInChI=1S/C25H25ClN4O4/c1-34-23(33)17-13-25(14-17,18-7-9-19(31)10-8-18)30-22(32)21-20(26)15-28-24(29-21)27-12-11-16-5-3-2-4-6-16/h2-10,15,17,31H,11-14H2,1H3,(H,30,32)(H,27,28,29)
InChIKeyKTNTZIGRIFAKBC-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.70
Rot. Bonds8

About methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate

methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate (PubChem CID 155967957) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate
PubChem CID155967957
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Namemethyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(NC(=O)c2nc(NCCc3ccccc3)ncc2Cl)(c2ccc(O)cc2)C1
InChIInChI=1S/C25H25ClN4O4/c1-34-23(33)17-13-25(14-17,18-7-9-19(31)10-8-18)30-22(32)21-20(26)15-28-24(29-21)27-12-11-16-5-3-2-4-6-16/h2-10,15,17,31H,11-14H2,1H3,(H,30,32)(H,27,28,29)
InChIKeyKTNTZIGRIFAKBC-UHFFFAOYSA-N
XLogP3.70
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate with MolForge

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Related Compounds

5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate
CID 2325047
N-(2-phenylethyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259381
N-(3-chloro-2-methylphenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307803
3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 22125088
4-[2-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797848
N-(3-chloro-2-methylphenyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109158236
(7R)-7-(2-chlorophenyl)-2-(2-phenylethylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 7342667
4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 134088652
5-chloro-2-(ethylamino)-N-(2-phenylethyl)pyridine-4-carboxamide
CID 114921831
N-(3,4-dichlorophenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259606
2-(2-methoxyethylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109299630
2-[2-(4-hydroxyphenyl)ethylamino]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 70896122

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate (CID 155967957) is methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate is COC(=O)C1CC(NC(=O)c2nc(NCCc3ccccc3)ncc2Cl)(c2ccc(O)cc2)C1.
What is the InChIKey of methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is KTNTZIGRIFAKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-34-23(33)17-13-25(14-17,18-7-9-19(31)10-8-18)30-22(32)21-20(26)15-28-24(29-21)27-12-11-16-5-3-2-4-6-16/h2-10,15,17,31H,11-14H2,1H3,(H,30,32)(H,27,28,29).
What are the key properties of methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate?
methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 480.95 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 155967957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).