[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol

C13H14N4O3S — CID 90436902

IUPAC[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol
SMILESCSc1ncc(CO)c(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H14N4O3S/c1-21-13-15-7-10(8-18)12(16-13)14-6-9-3-2-4-11(5-9)17(19)20/h2-5,7,18H,6,8H2,1H3,(H,14,15,16)
InChIKeyCSGDJVNNEQYAER-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.21
Rot. Bonds6

About [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol

[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol (PubChem CID 90436902) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol
PubChem CID90436902
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol
SMILESCSc1ncc(CO)c(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H14N4O3S/c1-21-13-15-7-10(8-18)12(16-13)14-6-9-3-2-4-11(5-9)17(19)20/h2-5,7,18H,6,8H2,1H3,(H,14,15,16)
InChIKeyCSGDJVNNEQYAER-UHFFFAOYSA-N
XLogP2.21
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
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'}

Analyze [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol
CID 174491507
3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide
CID 164925913
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide
CID 167190020
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 114156694
6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 80648081
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
[4-(butylamino)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 10656911

Frequently Asked Questions

What is the IUPAC name of [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol?
The IUPAC name of [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol (CID 90436902) is [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol?
The canonical SMILES for [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol is CSc1ncc(CO)c(NCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol?
The InChIKey is CSGDJVNNEQYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-21-13-15-7-10(8-18)12(16-13)14-6-9-3-2-4-11(5-9)17(19)20/h2-5,7,18H,6,8H2,1H3,(H,14,15,16).
What are the key properties of [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol?
[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol has a molecular weight of 306.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol is sourced from PubChem (CID 90436902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).