6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one

C17H23N5O — CID 56917219

IUPAC6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one
SMILESCc1cccc(=O)n1CCCNc1ncnc2c1CCNCC2
InChIInChI=1S/C17H23N5O/c1-13-4-2-5-16(23)22(13)11-3-8-19-17-14-6-9-18-10-7-15(14)20-12-21-17/h2,4-5,12,18H,3,6-11H2,1H3,(H,19,20,21)
InChIKeyKMPBGCFEZSFGEE-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.14
Rot. Bonds5

About 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one

6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one (PubChem CID 56917219) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one.

Molecular Properties

Compound Name6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one
PubChem CID56917219
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one
SMILESCc1cccc(=O)n1CCCNc1ncnc2c1CCNCC2
InChIInChI=1S/C17H23N5O/c1-13-4-2-5-16(23)22(13)11-3-8-19-17-14-6-9-18-10-7-15(14)20-12-21-17/h2,4-5,12,18H,3,6-11H2,1H3,(H,19,20,21)
InChIKeyKMPBGCFEZSFGEE-UHFFFAOYSA-N
XLogP1.14
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one?
The IUPAC name of 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one (CID 56917219) is 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one.
What is the SMILES notation for 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one?
The canonical SMILES for 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one is Cc1cccc(=O)n1CCCNc1ncnc2c1CCNCC2.
What is the InChIKey of 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one?
The InChIKey is KMPBGCFEZSFGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13-4-2-5-16(23)22(13)11-3-8-19-17-14-6-9-18-10-7-15(14)20-12-21-17/h2,4-5,12,18H,3,6-11H2,1H3,(H,19,20,21).
What are the key properties of 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one?
6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one has a molecular weight of 313.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propyl]pyridin-2-one is sourced from PubChem (CID 56917219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).