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

C26H38N6O — CID 45488309

IUPACN-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
SMILESCN1CCCC1CCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1
InChIInChI=1S/C26H38N6O/c1-32-16-8-13-22(32)14-15-27-26-30-19-23(25(33)29-18-21-11-6-3-7-12-21)24(31-26)28-17-20-9-4-2-5-10-20/h3,6-7,11-12,19-20,22H,2,4-5,8-10,13-18H2,1H3,(H,29,33)(H2,27,28,30,31)
InChIKeySBTJQWQTXADZAD-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.30
Rot. Bonds10

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

N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide (PubChem CID 45488309) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
PubChem CID45488309
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC NameN-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
SMILESCN1CCCC1CCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1
InChIInChI=1S/C26H38N6O/c1-32-16-8-13-22(32)14-15-27-26-30-19-23(25(33)29-18-21-11-6-3-7-12-21)24(31-26)28-17-20-9-4-2-5-10-20/h3,6-7,11-12,19-20,22H,2,4-5,8-10,13-18H2,1H3,(H,29,33)(H2,27,28,30,31)
InChIKeySBTJQWQTXADZAD-UHFFFAOYSA-N
XLogP4.30
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide (CID 45488309) is N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide is CN1CCCC1CCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1.
What is the InChIKey of N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The InChIKey is SBTJQWQTXADZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O/c1-32-16-8-13-22(32)14-15-27-26-30-19-23(25(33)29-18-21-11-6-3-7-12-21)24(31-26)28-17-20-9-4-2-5-10-20/h3,6-7,11-12,19-20,22H,2,4-5,8-10,13-18H2,1H3,(H,29,33)(H2,27,28,30,31).
What are the key properties of N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 45488309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).