2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H25N7O2 — CID 136665800

IUPAC2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccnn2C)CC3)CC1
InChIInChI=1S/C18H25N7O2/c1-22-9-11-25(12-10-22)18-20-14-5-8-24(7-4-13(14)16(26)21-18)17(27)15-3-6-19-23(15)2/h3,6H,4-5,7-12H2,1-2H3,(H,20,21,26)
InChIKeyJMULWMDNNDGVFL-UHFFFAOYSA-N
MW371.45 g/mol
LogP-0.50
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665800) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665800
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccnn2C)CC3)CC1
InChIInChI=1S/C18H25N7O2/c1-22-9-11-25(12-10-22)18-20-14-5-8-24(7-4-13(14)16(26)21-18)17(27)15-3-6-19-23(15)2/h3,6H,4-5,7-12H2,1-2H3,(H,20,21,26)
InChIKeyJMULWMDNNDGVFL-UHFFFAOYSA-N
XLogP-0.50
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(cyclohexylmethyl)-2-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795689
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665523
7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665826
(2-methylpyrazol-3-yl)-piperazin-1-ylmethanone;dihydrochloride
CID 126965683
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801
1'-(2-methylpyrazole-3-carbonyl)-2-phenylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155508526
7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665527
3-methyl-1-(2-methylpyrazole-3-carbonyl)piperidin-4-one
CID 114499805
7-cyclohexyl-2-[(2R)-1-(2-methylpyrazole-3-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136763989
(2-ethoxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(2-methylpyrazol-3-yl)methanone
CID 110876371
2-(4-methylpiperazin-1-yl)-7-[(2-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665845

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665800) is 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN1CCN(c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccnn2C)CC3)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is JMULWMDNNDGVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-22-9-11-25(12-10-22)18-20-14-5-8-24(7-4-13(14)16(26)21-18)17(27)15-3-6-19-23(15)2/h3,6H,4-5,7-12H2,1-2H3,(H,20,21,26).
What are the key properties of 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 371.45 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).