4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide

C21H22N4O3 — CID 4911387

IUPAC4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1cccnc1)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H22N4O3/c26-19(23-16-4-3-11-22-12-16)15-9-7-14(8-10-15)13-25-20(27)17-5-1-2-6-18(17)24-21(25)28/h1-6,11-12,14-15H,7-10,13H2,(H,23,26)(H,24,28)
InChIKeySGHCKAQPDGOTLF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.53
Rot. Bonds4

About 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide

4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide (PubChem CID 4911387) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide
PubChem CID4911387
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1cccnc1)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H22N4O3/c26-19(23-16-4-3-11-22-12-16)15-9-7-14(8-10-15)13-25-20(27)17-5-1-2-6-18(17)24-21(25)28/h1-6,11-12,14-15H,7-10,13H2,(H,23,26)(H,24,28)
InChIKeySGHCKAQPDGOTLF-UHFFFAOYSA-N
XLogP2.53
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide (CID 4911387) is 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide is O=C(Nc1cccnc1)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide?
The InChIKey is SGHCKAQPDGOTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-19(23-16-4-3-11-22-12-16)15-9-7-14(8-10-15)13-25-20(27)17-5-1-2-6-18(17)24-21(25)28/h1-6,11-12,14-15H,7-10,13H2,(H,23,26)(H,24,28).
What are the key properties of 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide?
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 4911387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).