[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate

C28H29Cl2N5O4 — CID 91025892

IUPAC[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1N(C)CC(=O)NC1CCCC1
InChIInChI=1S/C28H29Cl2N5O4/c1-17(36)39-25-26(30)33-23(34-27(25)35(2)16-24(37)31-21-5-3-4-6-21)15-18-7-13-22(14-8-18)32-28(38)19-9-11-20(29)12-10-19/h7-14,21H,3-6,15-16H2,1-2H3,(H,31,37)(H,32,38)
InChIKeyOVBJVHPPGBPJRT-UHFFFAOYSA-N
MW570.48 g/mol
LogP5.05
Rot. Bonds9

About [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate

[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate (PubChem CID 91025892) has the molecular formula C28H29Cl2N5O4 and a molecular weight of 570.48 g/mol. Its IUPAC name is [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate
PubChem CID91025892
Molecular FormulaC28H29Cl2N5O4
Molecular Weight570.48 g/mol
Exact Mass569.16
IUPAC Name[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1N(C)CC(=O)NC1CCCC1
InChIInChI=1S/C28H29Cl2N5O4/c1-17(36)39-25-26(30)33-23(34-27(25)35(2)16-24(37)31-21-5-3-4-6-21)15-18-7-13-22(14-8-18)32-28(38)19-9-11-20(29)12-10-19/h7-14,21H,3-6,15-16H2,1-2H3,(H,31,37)(H,32,38)
InChIKeyOVBJVHPPGBPJRT-UHFFFAOYSA-N
XLogP5.05
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 173195898
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11250253
[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91295768
4-N-(4-chlorophenyl)-1-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044491
2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate
CID 158021322
[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
CID 174506091
[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91292916
N'-(4-chlorophenyl)-N-cyclohexylpropanediamide
CID 108942605
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
2-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]-N-cyclopropylacetamide
CID 79555514
2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
CID 67108650
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553938

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate (CID 91025892) is [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1N(C)CC(=O)NC1CCCC1.
What is the InChIKey of [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate?
The InChIKey is OVBJVHPPGBPJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O4/c1-17(36)39-25-26(30)33-23(34-27(25)35(2)16-24(37)31-21-5-3-4-6-21)15-18-7-13-22(14-8-18)32-28(38)19-9-11-20(29)12-10-19/h7-14,21H,3-6,15-16H2,1-2H3,(H,31,37)(H,32,38).
What are the key properties of [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate?
[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate has a molecular weight of 570.48 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate is sourced from PubChem (CID 91025892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).