5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

C16H19N5O3 — CID 135886831

IUPAC5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(N/N=C\c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C16H19N5O3/c1-3-4-5-14-11(2)18-16(19-15(14)22)20-17-10-12-6-8-13(9-7-12)21(23)24/h6-10H,3-5H2,1-2H3,(H2,18,19,20,22)/b17-10-
InChIKeyJRBBKZGGRGZJRK-YVLHZVERSA-N
MW329.36 g/mol
LogP2.78
Rot. Bonds7

About 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 135886831) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID135886831
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(N/N=C\c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C16H19N5O3/c1-3-4-5-14-11(2)18-16(19-15(14)22)20-17-10-12-6-8-13(9-7-12)21(23)24/h6-10H,3-5H2,1-2H3,(H2,18,19,20,22)/b17-10-
InChIKeyJRBBKZGGRGZJRK-YVLHZVERSA-N
XLogP2.78
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788692
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787941
5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135447891
2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788619
5-(2-hydroxyethyl)-4-methyl-2-[(2Z)-2-[(2-methylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136788693
2-[(2Z)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788555
2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137060111
3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136732879
2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787874
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 135886831) is 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is CCCCc1c(C)nc(N/N=C\c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is JRBBKZGGRGZJRK-YVLHZVERSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-3-4-5-14-11(2)18-16(19-15(14)22)20-17-10-12-6-8-13(9-7-12)21(23)24/h6-10H,3-5H2,1-2H3,(H2,18,19,20,22)/b17-10-.
What are the key properties of 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 329.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135886831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).