2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C16H25N5O2 — CID 50964464

IUPAC2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)N1CCN(C)CC1)CC2
InChIInChI=1S/C16H25N5O2/c1-12-17-14-5-7-20(6-4-13(14)15(22)19(12)3)16(23)21-10-8-18(2)9-11-21/h4-11H2,1-3H3
InChIKeyQYMXCDKVZSUUEU-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.14
Rot. Bonds

About 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50964464) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50964464
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)N1CCN(C)CC1)CC2
InChIInChI=1S/C16H25N5O2/c1-12-17-14-5-7-20(6-4-13(14)15(22)19(12)3)16(23)21-10-8-18(2)9-11-21/h4-11H2,1-3H3
InChIKeyQYMXCDKVZSUUEU-UHFFFAOYSA-N
XLogP-0.14
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

2,4-dimethyl-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136124579
"N-methyl-2-(4-methylpiperazino)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide"
CID 136665474
7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665802
2,3-dimethyl-7-[(2-oxopiperidin-1-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50967734
2-[2-(dimethylamino)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl]-N,N-diethyl-2-oxoacetamide
CID 136014715
N,N-diethyl-2-[4-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]acetamide
CID 137095090
2-Methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 142062297
2,3-dimethyl-7-(piperidin-1-ylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50985648
N,N,3-triethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 91650038
2-[4-(3-methylbutanoyl)piperazin-1-yl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136086535
2,4-dimethyl-5-[2-oxo-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]-1H-pyrimidin-6-one
CID 136089124
5-[2-(2,4-dimethylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136228315

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50964464) is 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)N1CCN(C)CC1)CC2.
What is the InChIKey of 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is QYMXCDKVZSUUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-12-17-14-5-7-20(6-4-13(14)15(22)19(12)3)16(23)21-10-8-18(2)9-11-21/h4-11H2,1-3H3.
What are the key properties of 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 319.41 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50964464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).