N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine

C22H25N4O4P — CID 86580090

IUPACN-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine
SMILESCCCP(=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC
InChIInChI=1S/C22H25N4O4P/c1-3-12-31(29,30-4-2)15-17-8-10-19(11-9-17)25-22-14-21(23-16-24-22)18-6-5-7-20(13-18)26(27)28/h5-11,13-14,16H,3-4,12,15H2,1-2H3,(H,23,24,25)
InChIKeyJZVPTAZYTCXRSM-UHFFFAOYSA-N
MW440.44 g/mol
LogP6.02
Rot. Bonds10

About N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine

N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 86580090) has the molecular formula C22H25N4O4P and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID86580090
Molecular FormulaC22H25N4O4P
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC NameN-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine
SMILESCCCP(=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC
InChIInChI=1S/C22H25N4O4P/c1-3-12-31(29,30-4-2)15-17-8-10-19(11-9-17)25-22-14-21(23-16-24-22)18-6-5-7-20(13-18)26(27)28/h5-11,13-14,16H,3-4,12,15H2,1-2H3,(H,23,24,25)
InChIKeyJZVPTAZYTCXRSM-UHFFFAOYSA-N
XLogP6.02
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(3-nitrophenyl)pyridin-4-amine
CID 102824677
N-[[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67251720
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783476
diethyl (3-nitrophenyl) phosphate
CID 521179
N-(2-ethoxyphenyl)-4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327267
1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide
CID 25133294
5-ethoxy-2-(3-nitrophenyl)pyridine-4-carbonitrile
CID 132589086
N-[4-(morpholin-4-ylmethyl)phenyl]-6-(3-nitrophenyl)pyridazin-3-amine
CID 108773204
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]-4-N-tritiophosphanylbenzene-1,4-diamine
CID 59035129
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 55083921

Frequently Asked Questions

What is the IUPAC name of N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine (CID 86580090) is N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine is CCCP(=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC.
What is the InChIKey of N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is JZVPTAZYTCXRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N4O4P/c1-3-12-31(29,30-4-2)15-17-8-10-19(11-9-17)25-22-14-21(23-16-24-22)18-6-5-7-20(13-18)26(27)28/h5-11,13-14,16H,3-4,12,15H2,1-2H3,(H,23,24,25).
What are the key properties of N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine?
N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 440.44 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[ethoxy(propyl)phosphoryl]methyl]phenyl]-6-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 86580090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).