1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol

C12H18FN3O — CID 115417098

IUPAC1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2cc(F)ncn2)CCCCCC1
InChIInChI=1S/C12H18FN3O/c13-10-7-11(16-9-15-10)14-8-12(17)5-3-1-2-4-6-12/h7,9,17H,1-6,8H2,(H,14,15,16)
InChIKeyWKQBRQNCPGZWAS-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.11
Rot. Bonds3

About 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol

1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 115417098) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
PubChem CID115417098
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2cc(F)ncn2)CCCCCC1
InChIInChI=1S/C12H18FN3O/c13-10-7-11(16-9-15-10)14-8-12(17)5-3-1-2-4-6-12/h7,9,17H,1-6,8H2,(H,14,15,16)
InChIKeyWKQBRQNCPGZWAS-UHFFFAOYSA-N
XLogP2.11
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(6-propylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 65110996
1-[[(5-fluoro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 65111028
1-[[(6-fluoro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 65108918
2-[(1-hydroxycycloheptyl)methylamino]pyridine-4-carbonitrile
CID 65122274
1-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 66330056
1-[(3,5-difluoroanilino)methyl]cyclohexan-1-ol
CID 60900892
1-[(pyrimidin-4-ylamino)methyl]cyclobutan-1-ol
CID 115774912
N-(cyclobutylmethyl)-6-fluoropyrimidin-4-amine
CID 115416489
4-methyl-1-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 80842436
1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
CID 79728355
1-[[(4-methyl-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 115695376
1-[[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 80842435

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol (CID 115417098) is 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol is OC1(CNc2cc(F)ncn2)CCCCCC1.
What is the InChIKey of 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is WKQBRQNCPGZWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c13-10-7-11(16-9-15-10)14-8-12(17)5-3-1-2-4-6-12/h7,9,17H,1-6,8H2,(H,14,15,16).
What are the key properties of 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 239.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 115417098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).