[1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol

C15H26N4O — CID 116635501

IUPAC[1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol
SMILESCC(C)NCc1cnc(N2CCCCCC2CO)nc1
InChIInChI=1S/C15H26N4O/c1-12(2)16-8-13-9-17-15(18-10-13)19-7-5-3-4-6-14(19)11-20/h9-10,12,14,16,20H,3-8,11H2,1-2H3
InChIKeyCKNHSPDKQLQEGQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.72
Rot. Bonds5

About [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol

[1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol (PubChem CID 116635501) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol
PubChem CID116635501
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name[1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol
SMILESCC(C)NCc1cnc(N2CCCCCC2CO)nc1
InChIInChI=1S/C15H26N4O/c1-12(2)16-8-13-9-17-15(18-10-13)19-7-5-3-4-6-14(19)11-20/h9-10,12,14,16,20H,3-8,11H2,1-2H3
InChIKeyCKNHSPDKQLQEGQ-UHFFFAOYSA-N
XLogP1.72
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 113388101
[(2R)-1-(5-fluoropyrimidin-2-yl)piperidin-2-yl]methanol
CID 97169521
[1-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 63076088
N-[[1-(5-fluoropyrimidin-2-yl)piperidin-2-yl]methyl]propan-2-amine
CID 104606614
[1-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63076607
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635458
[2-(2-ethylazepan-1-yl)pyrimidin-5-yl]methanamine
CID 104690773
[1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635482
[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 114853905
[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 97044430
[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol
CID 116637093
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 62134031

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol?
The IUPAC name of [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol (CID 116635501) is [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol?
The canonical SMILES for [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol is CC(C)NCc1cnc(N2CCCCCC2CO)nc1.
What is the InChIKey of [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol?
The InChIKey is CKNHSPDKQLQEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-12(2)16-8-13-9-17-15(18-10-13)19-7-5-3-4-6-14(19)11-20/h9-10,12,14,16,20H,3-8,11H2,1-2H3.
What are the key properties of [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol?
[1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol has a molecular weight of 278.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]azepan-2-yl]methanol is sourced from PubChem (CID 116635501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).