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

C15H18N4O — CID 44600976

IUPAC10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCC1CCCCn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C15H18N4O/c1-2-11-5-3-4-8-19-14(20)9-13(18-15(11)19)12-6-7-16-10-17-12/h6-7,9-11H,2-5,8H2,1H3
InChIKeyDQCTURWENZFVIK-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.38
Rot. Bonds2

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

10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 44600976) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID44600976
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCC1CCCCn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C15H18N4O/c1-2-11-5-3-4-8-19-14(20)9-13(18-15(11)19)12-6-7-16-10-17-12/h6-7,9-11H,2-5,8H2,1H3
InChIKeyDQCTURWENZFVIK-UHFFFAOYSA-N
XLogP2.38
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 44600976) is 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CCC1CCCCn2c1nc(-c1ccncn1)cc2=O.
What is the InChIKey of 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is DQCTURWENZFVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-11-5-3-4-8-19-14(20)9-13(18-15(11)19)12-6-7-16-10-17-12/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 270.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 44600976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).