[2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate

C26H35ClN4O3 — CID 87271813

IUPAC[2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)C3CCC(C(C)(C)C)CC3)cc2)nc1N(C)C
InChIInChI=1S/C26H35ClN4O3/c1-16(32)34-22-23(27)29-21(30-24(22)31(5)6)15-17-7-13-20(14-8-17)28-25(33)18-9-11-19(12-10-18)26(2,3)4/h7-8,13-14,18-19H,9-12,15H2,1-6H3,(H,28,33)
InChIKeyIPIYTKTVBQLTSS-UHFFFAOYSA-N
MW487.04 g/mol
LogP5.50
Rot. Bonds6

About [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate

[2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate (PubChem CID 87271813) has the molecular formula C26H35ClN4O3 and a molecular weight of 487.04 g/mol. Its IUPAC name is [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate
PubChem CID87271813
Molecular FormulaC26H35ClN4O3
Molecular Weight487.04 g/mol
Exact Mass486.24
IUPAC Name[2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)C3CCC(C(C)(C)C)CC3)cc2)nc1N(C)C
InChIInChI=1S/C26H35ClN4O3/c1-16(32)34-22-23(27)29-21(30-24(22)31(5)6)15-17-7-13-20(14-8-17)28-25(33)18-9-11-19(12-10-18)26(2,3)4/h7-8,13-14,18-19H,9-12,15H2,1-6H3,(H,28,33)
InChIKeyIPIYTKTVBQLTSS-UHFFFAOYSA-N
XLogP5.50
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate?
The IUPAC name of [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate (CID 87271813) is [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate.
What is the SMILES notation for [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate?
The canonical SMILES for [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)C3CCC(C(C)(C)C)CC3)cc2)nc1N(C)C.
What is the InChIKey of [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate?
The InChIKey is IPIYTKTVBQLTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O3/c1-16(32)34-22-23(27)29-21(30-24(22)31(5)6)15-17-7-13-20(14-8-17)28-25(33)18-9-11-19(12-10-18)26(2,3)4/h7-8,13-14,18-19H,9-12,15H2,1-6H3,(H,28,33).
What are the key properties of [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate?
[2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate has a molecular weight of 487.04 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate is sourced from PubChem (CID 87271813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).