10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C14H16N4O — CID 44600833

IUPAC10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC1CCCCn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C14H16N4O/c1-10-4-2-3-7-18-13(19)8-12(17-14(10)18)11-5-6-15-9-16-11/h5-6,8-10H,2-4,7H2,1H3
InChIKeyMESPRBMPUJOKPN-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.99
Rot. Bonds1

About 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 44600833) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID44600833
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC1CCCCn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C14H16N4O/c1-10-4-2-3-7-18-13(19)8-12(17-14(10)18)11-5-6-15-9-16-11/h5-6,8-10H,2-4,7H2,1H3
InChIKeyMESPRBMPUJOKPN-UHFFFAOYSA-N
XLogP1.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 44600833) is 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CC1CCCCn2c1nc(-c1ccncn1)cc2=O.
What is the InChIKey of 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is MESPRBMPUJOKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10-4-2-3-7-18-13(19)8-12(17-14(10)18)11-5-6-15-9-16-11/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 256.31 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 44600833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).