4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide

C27H40N6O — CID 45488204

IUPAC4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
SMILESCN1CCCC1CCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1
InChIInChI=1S/C27H40N6O/c1-33-18-8-13-23(33)15-17-29-27-31-20-24(25(32-27)30-19-22-11-6-3-7-12-22)26(34)28-16-14-21-9-4-2-5-10-21/h2,4-5,9-10,20,22-23H,3,6-8,11-19H2,1H3,(H,28,34)(H2,29,30,31,32)
InChIKeyLNEBMXPUQKRAKB-UHFFFAOYSA-N
MW464.66 g/mol
LogP4.34
Rot. Bonds11

About 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide

4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide (PubChem CID 45488204) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
PubChem CID45488204
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
SMILESCN1CCCC1CCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1
InChIInChI=1S/C27H40N6O/c1-33-18-8-13-23(33)15-17-29-27-31-20-24(25(32-27)30-19-22-11-6-3-7-12-22)26(34)28-16-14-21-9-4-2-5-10-21/h2,4-5,9-10,20,22-23H,3,6-8,11-19H2,1H3,(H,28,34)(H2,29,30,31,32)
InChIKeyLNEBMXPUQKRAKB-UHFFFAOYSA-N
XLogP4.34
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide (CID 45488204) is 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide is CN1CCCC1CCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1.
What is the InChIKey of 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The InChIKey is LNEBMXPUQKRAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-33-18-8-13-23(33)15-17-29-27-31-20-24(25(32-27)30-19-22-11-6-3-7-12-22)26(34)28-16-14-21-9-4-2-5-10-21/h2,4-5,9-10,20,22-23H,3,6-8,11-19H2,1H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide has a molecular weight of 464.66 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).