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

C14H15N5O — CID 97381250

IUPAC(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
SMILESCc1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C14H15N5O/c1-10-11-2-6-19(7-3-12(11)18-9-17-10)14(20)13-8-15-4-5-16-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyKMIONTGETADZPB-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.82
Rot. Bonds1

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

(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone (PubChem CID 97381250) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
PubChem CID97381250
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
SMILESCc1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C14H15N5O/c1-10-11-2-6-19(7-3-12(11)18-9-17-10)14(20)13-8-15-4-5-16-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyKMIONTGETADZPB-UHFFFAOYSA-N
XLogP0.82
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methyl-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
[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone
CID 97381464
Pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97389081
(5-Methylpyrazin-2-yl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97515952
[(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-(Dimethylamino)-4,6-dimethylpyrimidin-5-yl]pyrazine-2-carboxamide
CID 72717992
(7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)(pyrazin-2-yl)methanone
CID 72719376
N-[(5-Methylpyrazin-2-YL)methyl]-4-propylpyrimidine-5-carboxamide
CID 77098018
[4-(3-Fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone
CID 97462113
[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743569
1-{6-[(4-Methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
CID 134697208

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The IUPAC name of (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone (CID 97381250) is (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone.
What is the SMILES notation for (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The canonical SMILES for (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone is Cc1ncnc2c1CCN(C(=O)c1cnccn1)CC2.
What is the InChIKey of (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The InChIKey is KMIONTGETADZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-10-11-2-6-19(7-3-12(11)18-9-17-10)14(20)13-8-15-4-5-16-13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone has a molecular weight of 269.31 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone is sourced from PubChem (CID 97381250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).