[1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol

C12H18ClN3O — CID 62553573

IUPAC[1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
SMILESCC1CCCC(CO)(Nc2cc(Cl)ncn2)C1
InChIInChI=1S/C12H18ClN3O/c1-9-3-2-4-12(6-9,7-17)16-11-5-10(13)14-8-15-11/h5,8-9,17H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeySJFAFRPKUOQPPI-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.48
Rot. Bonds3

About [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol

[1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol (PubChem CID 62553573) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
PubChem CID62553573
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name[1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
SMILESCC1CCCC(CO)(Nc2cc(Cl)ncn2)C1
InChIInChI=1S/C12H18ClN3O/c1-9-3-2-4-12(6-9,7-17)16-11-5-10(13)14-8-15-11/h5,8-9,17H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeySJFAFRPKUOQPPI-UHFFFAOYSA-N
XLogP2.48
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol?
The IUPAC name of [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol (CID 62553573) is [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol.
What is the SMILES notation for [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol?
The canonical SMILES for [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol is CC1CCCC(CO)(Nc2cc(Cl)ncn2)C1.
What is the InChIKey of [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol?
The InChIKey is SJFAFRPKUOQPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-3-2-4-12(6-9,7-17)16-11-5-10(13)14-8-15-11/h5,8-9,17H,2-4,6-7H2,1H3,(H,14,15,16).
What are the key properties of [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol?
[1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol has a molecular weight of 255.75 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol is sourced from PubChem (CID 62553573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).