4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol

C14H16N4O3 — CID 133495840

IUPAC4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
SMILESCC(O)(CCNc1ncc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C14H16N4O3/c1-14(19,11-5-3-2-4-6-11)7-8-15-13-16-9-12(10-17-13)18(20)21/h2-6,9-10,19H,7-8H2,1H3,(H,15,16,17)
InChIKeyUSPPXQIPJVRLMX-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.09
Rot. Bonds6

About 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol

4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol (PubChem CID 133495840) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
PubChem CID133495840
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
SMILESCC(O)(CCNc1ncc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C14H16N4O3/c1-14(19,11-5-3-2-4-6-11)7-8-15-13-16-9-12(10-17-13)18(20)21/h2-6,9-10,19H,7-8H2,1H3,(H,15,16,17)
InChIKeyUSPPXQIPJVRLMX-UHFFFAOYSA-N
XLogP2.09
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
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

4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
CID 133495647
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
2-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
CID 133495857
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 133467110
1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol
CID 62373997
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
CID 104626121

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol?
The IUPAC name of 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol (CID 133495840) is 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol.
What is the SMILES notation for 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol?
The canonical SMILES for 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol is CC(O)(CCNc1ncc([N+](=O)[O-])cn1)c1ccccc1.
What is the InChIKey of 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol?
The InChIKey is USPPXQIPJVRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-14(19,11-5-3-2-4-6-11)7-8-15-13-16-9-12(10-17-13)18(20)21/h2-6,9-10,19H,7-8H2,1H3,(H,15,16,17).
What are the key properties of 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol?
4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol has a molecular weight of 288.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol is sourced from PubChem (CID 133495840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).