2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone

C16H25N5O2 — CID 56898681

IUPAC2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(c2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C16H25N5O2/c1-23-11-15(22)20-7-2-8-21(10-9-20)16-13-3-5-17-6-4-14(13)18-12-19-16/h12,17H,2-11H2,1H3
InChIKeyGQDPVKRNKCYIIP-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.15
Rot. Bonds3

About 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone

2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 56898681) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID56898681
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(c2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C16H25N5O2/c1-23-11-15(22)20-7-2-8-21(10-9-20)16-13-3-5-17-6-4-14(13)18-12-19-16/h12,17H,2-11H2,1H3
InChIKeyGQDPVKRNKCYIIP-UHFFFAOYSA-N
XLogP-0.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56886469
5-(2-{4-[(2-methoxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
CID 56888253
2-methyl-4-(1,4-oxazepan-4-yl)-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56890602
7-(cyclopent-2-en-1-ylacetyl)-N-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56891203
2-{[7-(tetrahydro-2H-pyran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
CID 56900372
4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56901104
1-[4-(Cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone
CID 56909196
N-(2-{[7-acetyl-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
CID 56909544
1-[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
CID 97381471
2-Ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 97404675
7-(2-methoxyethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97404846
2-Methoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 97515680

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 56898681) is 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(c2ncnc3c2CCNCC3)CC1.
What is the InChIKey of 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GQDPVKRNKCYIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-23-11-15(22)20-7-2-8-21(10-9-20)16-13-3-5-17-6-4-14(13)18-12-19-16/h12,17H,2-11H2,1H3.
What are the key properties of 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone?
2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 319.41 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56898681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).