[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone

C20H20N4O2 — CID 127036697

IUPAC[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2cc(-c3cccc(C(=O)N4CCCC4)c3)nc(N)n2)o1
InChIInChI=1S/C20H20N4O2/c1-13-7-8-18(26-13)17-12-16(22-20(21)23-17)14-5-4-6-15(11-14)19(25)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,22,23)
InChIKeyJYVLYFJUIUVRCK-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.53
Rot. Bonds3

About [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone

[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 127036697) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID127036697
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2cc(-c3cccc(C(=O)N4CCCC4)c3)nc(N)n2)o1
InChIInChI=1S/C20H20N4O2/c1-13-7-8-18(26-13)17-12-16(22-20(21)23-17)14-5-4-6-15(11-14)19(25)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,22,23)
InChIKeyJYVLYFJUIUVRCK-UHFFFAOYSA-N
XLogP3.53
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 127036697) is [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCC4)c3)nc(N)n2)o1.
What is the InChIKey of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is JYVLYFJUIUVRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-7-8-18(26-13)17-12-16(22-20(21)23-17)14-5-4-6-15(11-14)19(25)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,22,23).
What are the key properties of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone?
[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 348.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 127036697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).