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

C35H41ClN6O3 — CID 69204156

IUPAC[(3-chlorophenyl)-(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(c3cccc(Cl)c3)c3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C35H41ClN6O3/c1-7-41(8-2)19-18-40(6)33(43)26-12-14-29(15-13-26)38-34-37-17-16-30(39-34)42(35(44)45)32(27-10-9-11-28(36)22-27)31-24(4)20-23(3)21-25(31)5/h9-17,20-22,32H,7-8,18-19H2,1-6H3,(H,44,45)(H,37,38,39)
InChIKeyIHFZRWMLILPATB-UHFFFAOYSA-N
MW629.21 g/mol
LogP7.49
Rot. Bonds12

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

[(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204156) has the molecular formula C35H41ClN6O3 and a molecular weight of 629.21 g/mol. Its IUPAC name is [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69204156
Molecular FormulaC35H41ClN6O3
Molecular Weight629.21 g/mol
Exact Mass628.29
IUPAC Name[(3-chlorophenyl)-(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(c3cccc(Cl)c3)c3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C35H41ClN6O3/c1-7-41(8-2)19-18-40(6)33(43)26-12-14-29(15-13-26)38-34-37-17-16-30(39-34)42(35(44)45)32(27-10-9-11-28(36)22-27)31-24(4)20-23(3)21-25(31)5/h9-17,20-22,32H,7-8,18-19H2,1-6H3,(H,44,45)(H,37,38,39)
InChIKeyIHFZRWMLILPATB-UHFFFAOYSA-N
XLogP7.49
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.21
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid (CID 69204156) is [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [(3-chlorophenyl)-(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(c3cccc(Cl)c3)c3c(C)cc(C)cc3C)n2)cc1.
What is the InChIKey of [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is IHFZRWMLILPATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O3/c1-7-41(8-2)19-18-40(6)33(43)26-12-14-29(15-13-26)38-34-37-17-16-30(39-34)42(35(44)45)32(27-10-9-11-28(36)22-27)31-24(4)20-23(3)21-25(31)5/h9-17,20-22,32H,7-8,18-19H2,1-6H3,(H,44,45)(H,37,38,39).
What are the key properties of [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
[(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 629.21 g/mol, XLogP of 7.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).