N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide

C15H24N6O2 — CID 136665474

IUPACN-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCNC(=O)N1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C15H24N6O2/c1-16-15(23)21-5-3-11-12(4-6-21)17-14(18-13(11)22)20-9-7-19(2)8-10-20/h3-10H2,1-2H3,(H,16,23)(H,17,18,22)
InChIKeyVAPSWNJKVODUIF-UHFFFAOYSA-N
MW320.40 g/mol
LogP-0.74
Rot. Bonds1

About N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide

N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 136665474) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
PubChem CID136665474
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC NameN-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCNC(=O)N1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C15H24N6O2/c1-16-15(23)21-5-3-11-12(4-6-21)17-14(18-13(11)22)20-9-7-19(2)8-10-20/h3-10H2,1-2H3,(H,16,23)(H,17,18,22)
InChIKeyVAPSWNJKVODUIF-UHFFFAOYSA-N
XLogP-0.74
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (CID 136665474) is N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is CNC(=O)N1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1.
What is the InChIKey of N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is VAPSWNJKVODUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-16-15(23)21-5-3-11-12(4-6-21)17-14(18-13(11)22)20-9-7-19(2)8-10-20/h3-10H2,1-2H3,(H,16,23)(H,17,18,22).
What are the key properties of N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 320.40 g/mol, XLogP of -0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 136665474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).