1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

C17H24N4O — CID 77079403

IUPAC1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESCCCc1ccc(CN2CCCN(c3ncccn3)CC2)o1
InChIInChI=1S/C17H24N4O/c1-2-5-15-6-7-16(22-15)14-20-10-4-11-21(13-12-20)17-18-8-3-9-19-17/h3,6-9H,2,4-5,10-14H2,1H3
InChIKeyWKWCMNISRFWFPE-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.73
Rot. Bonds5

About 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane (PubChem CID 77079403) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
PubChem CID77079403
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESCCCc1ccc(CN2CCCN(c3ncccn3)CC2)o1
InChIInChI=1S/C17H24N4O/c1-2-5-15-6-7-16(22-15)14-20-10-4-11-21(13-12-20)17-18-8-3-9-19-17/h3,6-9H,2,4-5,10-14H2,1H3
InChIKeyWKWCMNISRFWFPE-UHFFFAOYSA-N
XLogP2.73
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(5-propylfuran-2-yl)methyl]azetidin-3-yl]pyridine
CID 56905779
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126462983
2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole
CID 118773241
5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
CID 29182505
2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
CID 25449704
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
3-(4-methylphenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2-oxazole
CID 36921264
1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 77087702
3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43349667
1-[(5-bromofuran-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 764380
2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43509117

Frequently Asked Questions

What is the IUPAC name of 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The IUPAC name of 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane (CID 77079403) is 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane is CCCc1ccc(CN2CCCN(c3ncccn3)CC2)o1.
What is the InChIKey of 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The InChIKey is WKWCMNISRFWFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-2-5-15-6-7-16(22-15)14-20-10-4-11-21(13-12-20)17-18-8-3-9-19-17/h3,6-9H,2,4-5,10-14H2,1H3.
What are the key properties of 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane has a molecular weight of 300.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane is sourced from PubChem (CID 77079403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).