1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol

C11H15ClFN3O — CID 107405805

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C11H15ClFN3O/c1-11(17)3-2-5-16(6-4-11)9-8(13)7-14-10(12)15-9/h7,17H,2-6H2,1H3
InChIKeyNUGZMDAYGSKQEI-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.01
Rot. Bonds1

About 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol

1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol (PubChem CID 107405805) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol
PubChem CID107405805
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C11H15ClFN3O/c1-11(17)3-2-5-16(6-4-11)9-8(13)7-14-10(12)15-9/h7,17H,2-6H2,1H3
InChIKeyNUGZMDAYGSKQEI-UHFFFAOYSA-N
XLogP2.01
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[(5-Fluoro-2-pyrimidinyl)amino]methyl}-4-azepanol hydrochloride
CID 56888619
1-{2-[(5-Fluoropyrimidin-2-yl)(methyl)amino]ethyl}cyclopentanol
CID 131902405
(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol
CID 164633400
[1-(2-Chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methanol
CID 57990270
1-((2-Chloro-5-fluoropyrimidin-4-ylamino)methyl)cyclohexanol
CID 79075802
4-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol
CID 130570523
1-[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
CID 151891097
1-(2-Chloro-5-fluoropyrimidin-4-yl)azepane
CID 56763781
(3R*,4R*)-3-cyclopropyl-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-methylpyrrolidin-3-ol
CID 70716015
3-Cyclopropyl-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-methylpyrrolidin-3-ol
CID 77900170
1-(2-Chloro-5-fluoropyrimidin-4-yl)-4-methylazepane
CID 79075253
3-[[(2-Chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol
CID 79075260

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol (CID 107405805) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol is CC1(O)CCCN(c2nc(Cl)ncc2F)CC1.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol?
The InChIKey is NUGZMDAYGSKQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c1-11(17)3-2-5-16(6-4-11)9-8(13)7-14-10(12)15-9/h7,17H,2-6H2,1H3.
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol?
1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol has a molecular weight of 259.71 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107405805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).