2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one

C15H18N6O3 — CID 135554968

IUPAC2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N6O3/c1-10-13(14(22)18-15(16)17-10)20-8-6-19(7-9-20)11-2-4-12(5-3-11)21(23)24/h2-5H,6-9H2,1H3,(H3,16,17,18,22)
InChIKeyKSNDIDUJRNPZHM-UHFFFAOYSA-N
MW330.35 g/mol
LogP0.90
Rot. Bonds3

About 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one

2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135554968) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID135554968
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N6O3/c1-10-13(14(22)18-15(16)17-10)20-8-6-19(7-9-20)11-2-4-12(5-3-11)21(23)24/h2-5H,6-9H2,1H3,(H3,16,17,18,22)
InChIKeyKSNDIDUJRNPZHM-UHFFFAOYSA-N
XLogP0.90
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 135554968) is 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one is Cc1nc(N)[nH]c(=O)c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is KSNDIDUJRNPZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-10-13(14(22)18-15(16)17-10)20-8-6-19(7-9-20)11-2-4-12(5-3-11)21(23)24/h2-5H,6-9H2,1H3,(H3,16,17,18,22).
What are the key properties of 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one?
2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 330.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135554968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).