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

C12H20ClN5O — CID 10660828

IUPAC[(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol
SMILESCC1(C)[C@H](CO)C[C@@H]1CNc1nc(N)nc(Cl)c1N
InChIInChI=1S/C12H20ClN5O/c1-12(2)6(3-7(12)5-19)4-16-10-8(14)9(13)17-11(15)18-10/h6-7,19H,3-5,14H2,1-2H3,(H3,15,16,17,18)/t6-,7+/m1/s1
InChIKeyVSBCGGKQOLAVHY-RQJHMYQMSA-N
MW285.78 g/mol
LogP1.36
Rot. Bonds4

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

[(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol (PubChem CID 10660828) has the molecular formula C12H20ClN5O and a molecular weight of 285.78 g/mol. Its IUPAC name is [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol
PubChem CID10660828
Molecular FormulaC12H20ClN5O
Molecular Weight285.78 g/mol
Exact Mass285.14
IUPAC Name[(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol
SMILESCC1(C)[C@H](CO)C[C@@H]1CNc1nc(N)nc(Cl)c1N
InChIInChI=1S/C12H20ClN5O/c1-12(2)6(3-7(12)5-19)4-16-10-8(14)9(13)17-11(15)18-10/h6-7,19H,3-5,14H2,1-2H3,(H3,15,16,17,18)/t6-,7+/m1/s1
InChIKeyVSBCGGKQOLAVHY-RQJHMYQMSA-N
XLogP1.36
TPSA110.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol?
The IUPAC name of [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol (CID 10660828) is [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol is CC1(C)[C@H](CO)C[C@@H]1CNc1nc(N)nc(Cl)c1N.
What is the InChIKey of [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol?
The InChIKey is VSBCGGKQOLAVHY-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H20ClN5O/c1-12(2)6(3-7(12)5-19)4-16-10-8(14)9(13)17-11(15)18-10/h6-7,19H,3-5,14H2,1-2H3,(H3,15,16,17,18)/t6-,7+/m1/s1.
What are the key properties of [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol?
[(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol has a molecular weight of 285.78 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-2,2-dimethylcyclobutyl]methanol is sourced from PubChem (CID 10660828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).