(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

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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).