N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C12H18N4O — CID 97381258

IUPACN,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1ncnc2c1CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C12H18N4O/c1-9-10-4-6-16(12(17)15(2)3)7-5-11(10)14-8-13-9/h8H,4-7H2,1-3H3
InChIKeyFDSFMGLFSKKTAN-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.87
Rot. Bonds

About N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 97381258) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID97381258
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1ncnc2c1CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C12H18N4O/c1-9-10-4-6-16(12(17)15(2)3)7-5-11(10)14-8-13-9/h8H,4-7H2,1-3H3
InChIKeyFDSFMGLFSKKTAN-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-chloro-5H,6H,7H,8H,9H-pyrimido(4,5-d)azepine-7-carboxylate
CID 39345748
7-Ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381256
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
[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
CID 97381475
2-(Dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404613
1-(2,4-Dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile
CID 97404614
4-Ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404769
7-(2-methoxyethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97404846
2-Cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97415748
2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide
CID 97462145
1-(4-methyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 97514917

Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 97381258) is N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is Cc1ncnc2c1CCN(C(=O)N(C)C)CC2.
What is the InChIKey of N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is FDSFMGLFSKKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-10-4-6-16(12(17)15(2)3)7-5-11(10)14-8-13-9/h8H,4-7H2,1-3H3.
What are the key properties of N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 97381258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).