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

C15H16N4O2 — CID 97381402

IUPAC(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
SMILESCOc1ncnc2c1CCN(C(=O)c1ccccn1)CC2
InChIInChI=1S/C15H16N4O2/c1-21-14-11-5-8-19(9-6-12(11)17-10-18-14)15(20)13-4-2-3-7-16-13/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyMBMCRFXJHZJJKI-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.12
Rot. Bonds2

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

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone (PubChem CID 97381402) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone.

Molecular Properties

Compound Name(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
PubChem CID97381402
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
SMILESCOc1ncnc2c1CCN(C(=O)c1ccccn1)CC2
InChIInChI=1S/C15H16N4O2/c1-21-14-11-5-8-19(9-6-12(11)17-10-18-14)15(20)13-4-2-3-7-16-13/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyMBMCRFXJHZJJKI-UHFFFAOYSA-N
XLogP1.12
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381400
(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-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 97381333
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404876
[4-[(3-methoxypyrazin-2-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 53185554
(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone
CID 97404893
(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843838
2-(2-methoxyphenyl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 38785944

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone?
The IUPAC name of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone (CID 97381402) is (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone.
What is the SMILES notation for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone?
The canonical SMILES for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone is COc1ncnc2c1CCN(C(=O)c1ccccn1)CC2.
What is the InChIKey of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone?
The InChIKey is MBMCRFXJHZJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-21-14-11-5-8-19(9-6-12(11)17-10-18-14)15(20)13-4-2-3-7-16-13/h2-4,7,10H,5-6,8-9H2,1H3.
What are the key properties of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone?
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone has a molecular weight of 284.32 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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)-pyridin-2-ylmethanone is sourced from PubChem (CID 97381402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).