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

C14H15N5O2 — CID 97381400

IUPAC(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
SMILESCOc1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C14H15N5O2/c1-21-13-10-2-6-19(7-3-11(10)17-9-18-13)14(20)12-8-15-4-5-16-12/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyMGVJQMODPHWKGO-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.52
Rot. Bonds2

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

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone (PubChem CID 97381400) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
PubChem CID97381400
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
SMILESCOc1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C14H15N5O2/c1-21-13-10-2-6-19(7-3-11(10)17-9-18-13)14(20)12-8-15-4-5-16-12/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyMGVJQMODPHWKGO-UHFFFAOYSA-N
XLogP0.52
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
CID 97381402
(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381269
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 131681876
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
CID 97404879
[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 126894591
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 91626934
1-(pyrazine-2-carbonyl)-1,4-diazepan-5-one
CID 62046605
2-methylpropyl 4-(pyrazine-2-carbonyl)piperazine-1-carboxylate
CID 108569986
(1,1-dioxo-1,4-thiazinan-4-yl)-pyrazin-2-ylmethanone
CID 110743459
2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404876
1-[7-(pyrazine-2-carbonyl)-1,7-diazaspiro[3.5]nonan-1-yl]ethanone
CID 97412790

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The IUPAC name of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone (CID 97381400) is (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone.
What is the SMILES notation for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The canonical SMILES for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone is COc1ncnc2c1CCN(C(=O)c1cnccn1)CC2.
What is the InChIKey of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The InChIKey is MGVJQMODPHWKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-21-13-10-2-6-19(7-3-11(10)17-9-18-13)14(20)12-8-15-4-5-16-12/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone has a molecular weight of 285.31 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone is sourced from PubChem (CID 97381400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).