2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide

C14H23N5O — CID 97462145

IUPAC2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCc2ncnc(N(C)C)c2CC1
InChIInChI=1S/C14H23N5O/c1-17(2)13(20)9-19-7-5-11-12(6-8-19)15-10-16-14(11)18(3)4/h10H,5-9H2,1-4H3
InChIKeyIFQPTZIQIWJQTD-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.03
Rot. Bonds3

About 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide

2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide (PubChem CID 97462145) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide
PubChem CID97462145
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCc2ncnc(N(C)C)c2CC1
InChIInChI=1S/C14H23N5O/c1-17(2)13(20)9-19-7-5-11-12(6-8-19)15-10-16-14(11)18(3)4/h10H,5-9H2,1-4H3
InChIKeyIFQPTZIQIWJQTD-UHFFFAOYSA-N
XLogP0.03
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-7-(piperidin-1-ylacetyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56870004
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56886469
4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56901104
2-(Dimethylamino)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95824567
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
[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
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
N-[2-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]acetamide
CID 97515571

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide (CID 97462145) is 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCc2ncnc(N(C)C)c2CC1.
What is the InChIKey of 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide?
The InChIKey is IFQPTZIQIWJQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-17(2)13(20)9-19-7-5-11-12(6-8-19)15-10-16-14(11)18(3)4/h10H,5-9H2,1-4H3.
What are the key properties of 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide?
2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide has a molecular weight of 277.37 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97462145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).