1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one

C14H16N4O3 — CID 62207614

IUPAC1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one
SMILESCCCNc1ccc(Cn2cccnc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-2-6-15-12-5-4-11(9-13(12)18(20)21)10-17-8-3-7-16-14(17)19/h3-5,7-9,15H,2,6,10H2,1H3
InChIKeyWYPWXEYZDQTHDP-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.02
Rot. Bonds6

About 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one

1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one (PubChem CID 62207614) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one
PubChem CID62207614
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one
SMILESCCCNc1ccc(Cn2cccnc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-2-6-15-12-5-4-11(9-13(12)18(20)21)10-17-8-3-7-16-14(17)19/h3-5,7-9,15H,2,6,10H2,1H3
InChIKeyWYPWXEYZDQTHDP-UHFFFAOYSA-N
XLogP2.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one
CID 62464566
2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
CID 62190159
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-3-methylpyridin-2-one
CID 63172349
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
3-methyl-1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103358292
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
CID 62177327
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
1-[(4-hydrazinyl-3-nitrophenyl)methyl]pyridin-2-one
CID 62246151
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
1-[(4-hydrazinyl-3-nitrophenyl)methyl]-3-methylpyridin-2-one
CID 63172395
ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907

Frequently Asked Questions

What is the IUPAC name of 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one?
The IUPAC name of 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one (CID 62207614) is 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one.
What is the SMILES notation for 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one?
The canonical SMILES for 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one is CCCNc1ccc(Cn2cccnc2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one?
The InChIKey is WYPWXEYZDQTHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-6-15-12-5-4-11(9-13(12)18(20)21)10-17-8-3-7-16-14(17)19/h3-5,7-9,15H,2,6,10H2,1H3.
What are the key properties of 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one?
1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one has a molecular weight of 288.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one is sourced from PubChem (CID 62207614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).