[4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

C17H23N5O2 — CID 56716264

IUPAC[4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESCc1nc(CCN)cc(N2CCCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C17H23N5O2/c1-13-19-14(5-6-18)12-16(20-13)21-7-3-8-22(10-9-21)17(23)15-4-2-11-24-15/h2,4,11-12H,3,5-10,18H2,1H3
InChIKeyAMBQQPNHXHIFEU-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.23
Rot. Bonds4

About [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

[4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone (PubChem CID 56716264) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
PubChem CID56716264
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name[4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESCc1nc(CCN)cc(N2CCCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C17H23N5O2/c1-13-19-14(5-6-18)12-16(20-13)21-7-3-8-22(10-9-21)17(23)15-4-2-11-24-15/h2,4,11-12H,3,5-10,18H2,1H3
InChIKeyAMBQQPNHXHIFEU-UHFFFAOYSA-N
XLogP1.23
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone (CID 56716264) is [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone is Cc1nc(CCN)cc(N2CCCN(C(=O)c3ccco3)CC2)n1.
What is the InChIKey of [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The InChIKey is AMBQQPNHXHIFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-13-19-14(5-6-18)12-16(20-13)21-7-3-8-22(10-9-21)17(23)15-4-2-11-24-15/h2,4,11-12H,3,5-10,18H2,1H3.
What are the key properties of [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
[4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone has a molecular weight of 329.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 56716264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).