1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol

C12H19FN4O — CID 80843414

IUPAC1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2nc(N)ncc2F)C1
InChIInChI=1S/C12H19FN4O/c1-8-3-2-4-12(18,5-8)7-16-10-9(13)6-15-11(14)17-10/h6,8,18H,2-5,7H2,1H3,(H3,14,15,16,17)
InChIKeySEOMAJWPFICTLQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.55
Rot. Bonds3

About 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol

1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol (PubChem CID 80843414) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol
PubChem CID80843414
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2nc(N)ncc2F)C1
InChIInChI=1S/C12H19FN4O/c1-8-3-2-4-12(18,5-8)7-16-10-9(13)6-15-11(14)17-10/h6,8,18H,2-5,7H2,1H3,(H3,14,15,16,17)
InChIKeySEOMAJWPFICTLQ-UHFFFAOYSA-N
XLogP1.55
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol (CID 80843414) is 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNc2nc(N)ncc2F)C1.
What is the InChIKey of 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol?
The InChIKey is SEOMAJWPFICTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O/c1-8-3-2-4-12(18,5-8)7-16-10-9(13)6-15-11(14)17-10/h6,8,18H,2-5,7H2,1H3,(H3,14,15,16,17).
What are the key properties of 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol?
1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol has a molecular weight of 254.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 80843414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).