[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone

C16H20N6O — CID 97381464

IUPAC[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C16H20N6O/c1-3-21(2)15-12-4-8-22(9-5-13(12)19-11-20-15)16(23)14-10-17-6-7-18-14/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyPIWRRKNLOXZQEI-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.96
Rot. Bonds3

About [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone (PubChem CID 97381464) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone
PubChem CID97381464
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C16H20N6O/c1-3-21(2)15-12-4-8-22(9-5-13(12)19-11-20-15)16(23)14-10-17-6-7-18-14/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyPIWRRKNLOXZQEI-UHFFFAOYSA-N
XLogP0.96
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyrazin-2-ylmethanone
CID 71696044
[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(5-methylpyrazin-2-yl)methanone
CID 145988392
N-{2-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]ethyl}-N-ethyl-3-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 121427030
(4-Methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381250
Pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97389081
[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrazin-2-ylmethanone
CID 97469005
(5-Methylpyrazin-2-yl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97515952
[3-(2-Methylpyrimidin-4-yl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 110250264
[2-[4-(Dimethylamino)-6-methylpyrimidin-2-yl]-2-methylpyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110272181
[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone
CID 110196616
N~2~-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)tetrahydro-1H-pyrrol-3-yl]-2-pyrazinecarboxamide
CID 53192926
N-{5H,6H,7H-Cyclopenta[D]pyrimidin-4-YL}-1-(pyrazine-2-carbonyl)pyrrolidin-3-amine
CID 53192969

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone (CID 97381464) is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone is CCN(C)c1ncnc2c1CCN(C(=O)c1cnccn1)CC2.
What is the InChIKey of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone?
The InChIKey is PIWRRKNLOXZQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-3-21(2)15-12-4-8-22(9-5-13(12)19-11-20-15)16(23)14-10-17-6-7-18-14/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone?
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone has a molecular weight of 312.38 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97381464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).