[3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone

C20H20N6O — CID 86304146

IUPAC[3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
SMILESCc1nc(-c2cnc(N)nc2)cc(C2CCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C20H20N6O/c1-13-24-17(9-18(25-13)16-10-22-20(21)23-11-16)15-7-8-26(12-15)19(27)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3,(H2,21,22,23)
InChIKeyUNSGVAQYHNHOOX-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.45
Rot. Bonds3

About [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone

[3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 86304146) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID86304146
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name[3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
SMILESCc1nc(-c2cnc(N)nc2)cc(C2CCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C20H20N6O/c1-13-24-17(9-18(25-13)16-10-22-20(21)23-11-16)15-7-8-26(12-15)19(27)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3,(H2,21,22,23)
InChIKeyUNSGVAQYHNHOOX-UHFFFAOYSA-N
XLogP2.45
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone (CID 86304146) is [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone is Cc1nc(-c2cnc(N)nc2)cc(C2CCN(C(=O)c3ccccc3)C2)n1.
What is the InChIKey of [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is UNSGVAQYHNHOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-13-24-17(9-18(25-13)16-10-22-20(21)23-11-16)15-7-8-26(12-15)19(27)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3,(H2,21,22,23).
What are the key properties of [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone?
[3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 360.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(2-aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 86304146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).