2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C21H22N4O — CID 137271933

IUPAC2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N(Cc3ccccc3)C3CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H22N4O/c1-14-15(2)23-20(24-21(14)26)17-8-11-19(22-12-17)25(18-9-10-18)13-16-6-4-3-5-7-16/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,23,24,26)
InChIKeyHGRBPEUFUBZKIO-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.62
Rot. Bonds5

About 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 137271933) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID137271933
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N(Cc3ccccc3)C3CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H22N4O/c1-14-15(2)23-20(24-21(14)26)17-8-11-19(22-12-17)25(18-9-10-18)13-16-6-4-3-5-7-16/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,23,24,26)
InChIKeyHGRBPEUFUBZKIO-UHFFFAOYSA-N
XLogP3.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 137271933) is 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(-c2ccc(N(Cc3ccccc3)C3CC3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is HGRBPEUFUBZKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-15(2)23-20(24-21(14)26)17-8-11-19(22-12-17)25(18-9-10-18)13-16-6-4-3-5-7-16/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 346.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(cyclopropyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137271933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).