(1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol

C13H21ClN4O — CID 11748099

IUPAC(1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol
SMILESC[C@H](O)[C@@H]1C[C@H](CNc2ncnc(Cl)c2N)C1(C)C
InChIInChI=1S/C13H21ClN4O/c1-7(19)9-4-8(13(9,2)3)5-16-12-10(15)11(14)17-6-18-12/h6-9,19H,4-5,15H2,1-3H3,(H,16,17,18)/t7-,8+,9-/m0/s1
InChIKeyAQUXGAIRDFEWHJ-YIZRAAEISA-N
MW284.79 g/mol
LogP2.17
Rot. Bonds4

About (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol

(1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol (PubChem CID 11748099) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol
PubChem CID11748099
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name(1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol
SMILESC[C@H](O)[C@@H]1C[C@H](CNc2ncnc(Cl)c2N)C1(C)C
InChIInChI=1S/C13H21ClN4O/c1-7(19)9-4-8(13(9,2)3)5-16-12-10(15)11(14)17-6-18-12/h6-9,19H,4-5,15H2,1-3H3,(H,16,17,18)/t7-,8+,9-/m0/s1
InChIKeyAQUXGAIRDFEWHJ-YIZRAAEISA-N
XLogP2.17
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol?
The IUPAC name of (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol (CID 11748099) is (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol.
What is the SMILES notation for (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol?
The canonical SMILES for (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol is C[C@H](O)[C@@H]1C[C@H](CNc2ncnc(Cl)c2N)C1(C)C.
What is the InChIKey of (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol?
The InChIKey is AQUXGAIRDFEWHJ-YIZRAAEISA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-7(19)9-4-8(13(9,2)3)5-16-12-10(15)11(14)17-6-18-12/h6-9,19H,4-5,15H2,1-3H3,(H,16,17,18)/t7-,8+,9-/m0/s1.
What are the key properties of (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol?
(1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol has a molecular weight of 284.79 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,3S)-3-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]ethanol is sourced from PubChem (CID 11748099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).