4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one

C20H25N5O2 — CID 70778714

IUPAC4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C20H25N5O2/c1-3-4-10-17-19(27)24(2)11-12-25(17)18(26)15-13-21-20(22-14-15)23-16-8-6-5-7-9-16/h5-9,13-14,17H,3-4,10-12H2,1-2H3,(H,21,22,23)
InChIKeyJXNASYASPQXNAH-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.69
Rot. Bonds6

About 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one

4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one (PubChem CID 70778714) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
PubChem CID70778714
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C20H25N5O2/c1-3-4-10-17-19(27)24(2)11-12-25(17)18(26)15-13-21-20(22-14-15)23-16-8-6-5-7-9-16/h5-9,13-14,17H,3-4,10-12H2,1-2H3,(H,21,22,23)
InChIKeyJXNASYASPQXNAH-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one?
The IUPAC name of 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one (CID 70778714) is 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one?
The canonical SMILES for 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one is CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(Nc2ccccc2)nc1.
What is the InChIKey of 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one?
The InChIKey is JXNASYASPQXNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-4-10-17-19(27)24(2)11-12-25(17)18(26)15-13-21-20(22-14-15)23-16-8-6-5-7-9-16/h5-9,13-14,17H,3-4,10-12H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one?
4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one is sourced from PubChem (CID 70778714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).