(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol

C9H13ClFN3O — CID 79247137

IUPAC(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3O/c1-5(2)7(4-15)13-8-6(11)3-12-9(10)14-8/h3,5,7,15H,4H2,1-2H3,(H,12,13,14)/t7-/m1/s1
InChIKeySIKWSJZFNWIDMZ-SSDOTTSWSA-N
MW233.67 g/mol
LogP1.70
Rot. Bonds4

About (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol (PubChem CID 79247137) has the molecular formula C9H13ClFN3O and a molecular weight of 233.67 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol
PubChem CID79247137
Molecular FormulaC9H13ClFN3O
Molecular Weight233.67 g/mol
Exact Mass233.07
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3O/c1-5(2)7(4-15)13-8-6(11)3-12-9(10)14-8/h3,5,7,15H,4H2,1-2H3,(H,12,13,14)/t7-/m1/s1
InChIKeySIKWSJZFNWIDMZ-SSDOTTSWSA-N
XLogP1.70
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol (CID 79247137) is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1nc(Cl)ncc1F.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The InChIKey is SIKWSJZFNWIDMZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13ClFN3O/c1-5(2)7(4-15)13-8-6(11)3-12-9(10)14-8/h3,5,7,15H,4H2,1-2H3,(H,12,13,14)/t7-/m1/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol has a molecular weight of 233.67 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79247137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).