N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide

C22H30N6O3 — CID 71553008

IUPACN-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNc1ncc(C(=O)NCCNC(C)=O)c(NC2CCCC2)n1
InChIInChI=1S/C22H30N6O3/c1-15(29)23-11-12-24-21(30)18-14-26-22(28-20(18)27-17-8-4-5-9-17)25-13-16-7-3-6-10-19(16)31-2/h3,6-7,10,14,17H,4-5,8-9,11-13H2,1-2H3,(H,23,29)(H,24,30)(H2,25,26,27,28)
InChIKeyORYKMIWQJHCMKB-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.32
Rot. Bonds10

About N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide

N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 71553008) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID71553008
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNc1ncc(C(=O)NCCNC(C)=O)c(NC2CCCC2)n1
InChIInChI=1S/C22H30N6O3/c1-15(29)23-11-12-24-21(30)18-14-26-22(28-20(18)27-17-8-4-5-9-17)25-13-16-7-3-6-10-19(16)31-2/h3,6-7,10,14,17H,4-5,8-9,11-13H2,1-2H3,(H,23,29)(H,24,30)(H2,25,26,27,28)
InChIKeyORYKMIWQJHCMKB-UHFFFAOYSA-N
XLogP2.32
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-cyclopentyl-4-N-[(2-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 91963368
5-N-cyclopentyl-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112941449
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
N-cyclohexyl-5-[(2-methoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 109274660
N-cycloheptyl-5-[(2-methoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 109282300
N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide
CID 45488788
N-[2-(cycloheptylamino)ethyl]-2-methoxybenzamide
CID 81487134
N-[2-(dimethylamino)ethyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109252692
2-N-cyclohexyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112910525
6-(cyclohexylamino)-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109363807
5-bromo-4-methoxy-N-[(2-methoxyphenyl)methyl]pyrimidin-2-amine
CID 103726609
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (CID 71553008) is N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is COc1ccccc1CNc1ncc(C(=O)NCCNC(C)=O)c(NC2CCCC2)n1.
What is the InChIKey of N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is ORYKMIWQJHCMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-15(29)23-11-12-24-21(30)18-14-26-22(28-20(18)27-17-8-4-5-9-17)25-13-16-7-3-6-10-19(16)31-2/h3,6-7,10,14,17H,4-5,8-9,11-13H2,1-2H3,(H,23,29)(H,24,30)(H2,25,26,27,28).
What are the key properties of N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71553008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).