4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol

C11H17FN4O — CID 56888619

IUPAC4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol
SMILESOC1(CNc2ncc(F)cn2)CCCNCC1
InChIInChI=1S/C11H17FN4O/c12-9-6-14-10(15-7-9)16-8-11(17)2-1-4-13-5-3-11/h6-7,13,17H,1-5,8H2,(H,14,15,16)
InChIKeyHCFGBVRVWYHZAC-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.53
Rot. Bonds3

About 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol

4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol (PubChem CID 56888619) has the molecular formula C11H17FN4O and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol
PubChem CID56888619
Molecular FormulaC11H17FN4O
Molecular Weight240.28 g/mol
Exact Mass240.14
IUPAC Name4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol
SMILESOC1(CNc2ncc(F)cn2)CCCNCC1
InChIInChI=1S/C11H17FN4O/c12-9-6-14-10(15-7-9)16-8-11(17)2-1-4-13-5-3-11/h6-7,13,17H,1-5,8H2,(H,14,15,16)
InChIKeyHCFGBVRVWYHZAC-UHFFFAOYSA-N
XLogP0.53
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol with MolForge

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Related Compounds

1-{2-[{[2-(Ethylamino)pyrimidin-5-yl]methyl}(methyl)amino]ethyl}cyclopentanol
CID 77083595
(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol
CID 164640981
1-((2-Chloro-5-fluoropyrimidin-4-ylamino)methyl)cyclohexanol
CID 79075802
1-({[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)cyclohexanol
CID 72846043
(3R*,4R*)-3-cyclopropyl-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-methyl-3-pyrrolidinol
CID 72853527
1-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 79075698
1-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2,4-dimethylpentan-2-ol
CID 79075700
1-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
CID 79076203
1-[[[5-Fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]-4-methylcyclohexan-1-ol
CID 80825790
1-[[[5-Fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 80827812
1-[(2-Amino-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol
CID 80840466
3-[[(2-Amino-5-fluoropyrimidin-4-yl)amino]methyl]pentan-3-ol
CID 80842108

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol?
The IUPAC name of 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol (CID 56888619) is 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol.
What is the SMILES notation for 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol?
The canonical SMILES for 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol is OC1(CNc2ncc(F)cn2)CCCNCC1.
What is the InChIKey of 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol?
The InChIKey is HCFGBVRVWYHZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O/c12-9-6-14-10(15-7-9)16-8-11(17)2-1-4-13-5-3-11/h6-7,13,17H,1-5,8H2,(H,14,15,16).
What are the key properties of 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol?
4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol has a molecular weight of 240.28 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-fluoropyrimidin-2-yl)amino]methyl]azepan-4-ol is sourced from PubChem (CID 56888619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).