2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one

C21H30N4O2 — CID 70716489

IUPAC2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESCN1CCCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1
InChIInChI=1S/C21H30N4O2/c1-24-3-2-4-25(6-5-24)19(27)17-13-22-20(23-18(17)26)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3,(H,22,23,26)
InChIKeyKFRWJPQSVCOAOV-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.02
Rot. Bonds2

About 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one

2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 70716489) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID70716489
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESCN1CCCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1
InChIInChI=1S/C21H30N4O2/c1-24-3-2-4-25(6-5-24)19(27)17-13-22-20(23-18(17)26)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3,(H,22,23,26)
InChIKeyKFRWJPQSVCOAOV-UHFFFAOYSA-N
XLogP2.02
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one (CID 70716489) is 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one is CN1CCCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1.
What is the InChIKey of 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is KFRWJPQSVCOAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-24-3-2-4-25(6-5-24)19(27)17-13-22-20(23-18(17)26)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3,(H,22,23,26).
What are the key properties of 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 370.50 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70716489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).