(4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol

C18H26N4O2 — CID 95712097

IUPAC(4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol
SMILESCN(C)C[C@@]1(O)CCCN(Cc2cnc(-c3ccco3)nc2)CC1
InChIInChI=1S/C18H26N4O2/c1-21(2)14-18(23)6-4-8-22(9-7-18)13-15-11-19-17(20-12-15)16-5-3-10-24-16/h3,5,10-12,23H,4,6-9,13-14H2,1-2H3/t18-/m1/s1
InChIKeyQXOHHKUSOMCMIQ-GOSISDBHSA-N
MW330.43 g/mol
LogP2.02
Rot. Bonds5

About (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol

(4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol (PubChem CID 95712097) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol.

Molecular Properties

Compound Name(4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol
PubChem CID95712097
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol
SMILESCN(C)C[C@@]1(O)CCCN(Cc2cnc(-c3ccco3)nc2)CC1
InChIInChI=1S/C18H26N4O2/c1-21(2)14-18(23)6-4-8-22(9-7-18)13-15-11-19-17(20-12-15)16-5-3-10-24-16/h3,5,10-12,23H,4,6-9,13-14H2,1-2H3/t18-/m1/s1
InChIKeyQXOHHKUSOMCMIQ-GOSISDBHSA-N
XLogP2.02
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol with MolForge

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Related Compounds

(4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
CID 99937329
(4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95724527
[1-[[[2-(furan-2-yl)pyrimidin-5-yl]methyl-methylamino]methyl]cyclopentyl]methanol
CID 56717276
1-(2,3-dihydro-1H-inden-2-yl)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1,4-diazepane
CID 70752557
[1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 56917412
(3S)-3-[(dimethylamino)methyl]-1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-ol
CID 95882427
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684
(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95730390
2-(furan-2-yl)-5-[(4-phenylmethoxypiperidin-1-yl)methyl]pyrimidine
CID 56915979
1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(hydroxymethyl)pyrrolidin-3-ol
CID 77089256
[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 72879174
4-[1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 135882171

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol?
The IUPAC name of (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol (CID 95712097) is (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol.
What is the SMILES notation for (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol?
The canonical SMILES for (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol is CN(C)C[C@@]1(O)CCCN(Cc2cnc(-c3ccco3)nc2)CC1.
What is the InChIKey of (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol?
The InChIKey is QXOHHKUSOMCMIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-21(2)14-18(23)6-4-8-22(9-7-18)13-15-11-19-17(20-12-15)16-5-3-10-24-16/h3,5,10-12,23H,4,6-9,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol?
(4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol has a molecular weight of 330.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(dimethylamino)methyl]-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]azepan-4-ol is sourced from PubChem (CID 95712097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).