(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol

C12H10ClFN4O3 — CID 86630702

IUPAC(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cnc(Cl)nc1N[C@@H](CO)c1ccc(F)cc1
InChIInChI=1S/C12H10ClFN4O3/c13-12-15-5-10(18(20)21)11(17-12)16-9(6-19)7-1-3-8(14)4-2-7/h1-5,9,19H,6H2,(H,15,16,17)/t9-/m0/s1
InChIKeyHWKODOHSROICFP-VIFPVBQESA-N
MW312.69 g/mol
LogP2.32
Rot. Bonds5

About (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol

(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol (PubChem CID 86630702) has the molecular formula C12H10ClFN4O3 and a molecular weight of 312.69 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
PubChem CID86630702
Molecular FormulaC12H10ClFN4O3
Molecular Weight312.69 g/mol
Exact Mass312.04
IUPAC Name(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cnc(Cl)nc1N[C@@H](CO)c1ccc(F)cc1
InChIInChI=1S/C12H10ClFN4O3/c13-12-15-5-10(18(20)21)11(17-12)16-9(6-19)7-1-3-8(14)4-2-7/h1-5,9,19H,6H2,(H,15,16,17)/t9-/m0/s1
InChIKeyHWKODOHSROICFP-VIFPVBQESA-N
XLogP2.32
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol (CID 86630702) is (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol is O=[N+]([O-])c1cnc(Cl)nc1N[C@@H](CO)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is HWKODOHSROICFP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10ClFN4O3/c13-12-15-5-10(18(20)21)11(17-12)16-9(6-19)7-1-3-8(14)4-2-7/h1-5,9,19H,6H2,(H,15,16,17)/t9-/m0/s1.
What are the key properties of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol?
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 312.69 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 86630702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).