2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide

C21H23N7O2 — CID 137100739

IUPAC2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide
SMILESNC(=O)c1c(Nc2cccc(-c3ncccn3)c2)nc(C2CCCCC2N)[nH]c1=O
InChIInChI=1S/C21H23N7O2/c22-15-8-2-1-7-14(15)19-27-20(16(17(23)29)21(30)28-19)26-13-6-3-5-12(11-13)18-24-9-4-10-25-18/h3-6,9-11,14-15H,1-2,7-8,22H2,(H2,23,29)(H2,26,27,28,30)
InChIKeyBBYFFIMJVFOUHO-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.05
Rot. Bonds5

About 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide

2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide (PubChem CID 137100739) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide
PubChem CID137100739
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide
SMILESNC(=O)c1c(Nc2cccc(-c3ncccn3)c2)nc(C2CCCCC2N)[nH]c1=O
InChIInChI=1S/C21H23N7O2/c22-15-8-2-1-7-14(15)19-27-20(16(17(23)29)21(30)28-19)26-13-6-3-5-12(11-13)18-24-9-4-10-25-18/h3-6,9-11,14-15H,1-2,7-8,22H2,(H2,23,29)(H2,26,27,28,30)
InChIKeyBBYFFIMJVFOUHO-UHFFFAOYSA-N
XLogP2.05
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide (CID 137100739) is 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide is NC(=O)c1c(Nc2cccc(-c3ncccn3)c2)nc(C2CCCCC2N)[nH]c1=O.
What is the InChIKey of 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The InChIKey is BBYFFIMJVFOUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c22-15-8-2-1-7-14(15)19-27-20(16(17(23)29)21(30)28-19)26-13-6-3-5-12(11-13)18-24-9-4-10-25-18/h3-6,9-11,14-15H,1-2,7-8,22H2,(H2,23,29)(H2,26,27,28,30).
What are the key properties of 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 137100739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).