[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone

C16H25N5O — CID 97381475

IUPAC[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)N1CCCC1)CC2
InChIInChI=1S/C16H25N5O/c1-3-19(2)15-13-6-10-21(11-7-14(13)17-12-18-15)16(22)20-8-4-5-9-20/h12H,3-11H2,1-2H3
InChIKeyFGYADIQVKIWLPQ-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.55
Rot. Bonds2

About [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97381475) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
PubChem CID97381475
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)N1CCCC1)CC2
InChIInChI=1S/C16H25N5O/c1-3-19(2)15-13-6-10-21(11-7-14(13)17-12-18-15)16(22)20-8-4-5-9-20/h12H,3-11H2,1-2H3
InChIKeyFGYADIQVKIWLPQ-UHFFFAOYSA-N
XLogP1.55
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 46988620
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
2-ethyl-4-morpholin-4-yl-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56899048
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3-piperidinyl]methyl}-2-pyrrolidinone dihydrochloride
CID 56911504
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 56913427
N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97381258
1-[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
CID 97381471
4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97381474
2-(Dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404613
7-(2-methoxyethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97404846
2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide
CID 97462145
N,N,4-trimethyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 97514924

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone (CID 97381475) is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone is CCN(C)c1ncnc2c1CCN(C(=O)N1CCCC1)CC2.
What is the InChIKey of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FGYADIQVKIWLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-3-19(2)15-13-6-10-21(11-7-14(13)17-12-18-15)16(22)20-8-4-5-9-20/h12H,3-11H2,1-2H3.
What are the key properties of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone?
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 303.41 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97381475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).