[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol

C14H17N5O3 — CID 174491507

IUPAC[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol
SMILESCCCNc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1CO
InChIInChI=1S/C14H17N5O3/c1-2-6-15-13-10(9-20)8-16-14(18-13)17-11-4-3-5-12(7-11)19(21)22/h3-5,7-8,20H,2,6,9H2,1H3,(H2,15,16,17,18)
InChIKeyONYCUSGBBBZSJD-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.44
Rot. Bonds7

About [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol

[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol (PubChem CID 174491507) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol
PubChem CID174491507
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol
SMILESCCCNc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1CO
InChIInChI=1S/C14H17N5O3/c1-2-6-15-13-10(9-20)8-16-14(18-13)17-11-4-3-5-12(7-11)19(21)22/h3-5,7-8,20H,2,6,9H2,1H3,(H2,15,16,17,18)
InChIKeyONYCUSGBBBZSJD-UHFFFAOYSA-N
XLogP2.44
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.44
H-Bond Donors ≤ 53
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'}

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Related Compounds

[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol
CID 90436902
3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide
CID 142874904
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141044002
N-(3-bromophenyl)-6-nitroquinazolin-2-amine
CID 142646683
N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine
CID 141341243
5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80878595
5,6-dimethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192565
3-(3-nitroanilino)propan-1-ol
CID 13409919
1-(3-nitroanilino)propan-2-one
CID 141021170
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol?
The IUPAC name of [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol (CID 174491507) is [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol is CCCNc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1CO.
What is the InChIKey of [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol?
The InChIKey is ONYCUSGBBBZSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-2-6-15-13-10(9-20)8-16-14(18-13)17-11-4-3-5-12(7-11)19(21)22/h3-5,7-8,20H,2,6,9H2,1H3,(H2,15,16,17,18).
What are the key properties of [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol?
[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol has a molecular weight of 303.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol is sourced from PubChem (CID 174491507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).