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

C10H15ClFN3O — CID 86714732

IUPAC(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F
InChIInChI=1S/C10H15ClFN3O/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4,7,16H,5H2,1-3H3,(H,13,14,15)/t7-/m1/s1
InChIKeyYUFRLVWCUYFCMH-SSDOTTSWSA-N
MW247.70 g/mol
LogP2.09
Rot. Bonds3

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

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol (PubChem CID 86714732) has the molecular formula C10H15ClFN3O and a molecular weight of 247.70 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol
PubChem CID86714732
Molecular FormulaC10H15ClFN3O
Molecular Weight247.70 g/mol
Exact Mass247.09
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F
InChIInChI=1S/C10H15ClFN3O/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4,7,16H,5H2,1-3H3,(H,13,14,15)/t7-/m1/s1
InChIKeyYUFRLVWCUYFCMH-SSDOTTSWSA-N
XLogP2.09
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.09
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]-3,3-dimethylbutan-1-ol?
The IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol (CID 86714732) is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol is CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol?
The InChIKey is YUFRLVWCUYFCMH-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15ClFN3O/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4,7,16H,5H2,1-3H3,(H,13,14,15)/t7-/m1/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol?
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol has a molecular weight of 247.70 g/mol, XLogP of 2.09, 3 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]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 86714732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).