4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide

C22H23N5O2 — CID 171388114

IUPAC4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide
SMILESCc1cc(=O)[nH]c(-c2ccc(Nc3ccc(C(N)=O)c(N4CCCC4)c3)cc2)n1
InChIInChI=1S/C22H23N5O2/c1-14-12-20(28)26-22(24-14)15-4-6-16(7-5-15)25-17-8-9-18(21(23)29)19(13-17)27-10-2-3-11-27/h4-9,12-13,25H,2-3,10-11H2,1H3,(H2,23,29)(H,24,26,28)
InChIKeyIMLSSQSNKQQNKF-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.19
Rot. Bonds5

About 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide

4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 171388114) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide
PubChem CID171388114
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide
SMILESCc1cc(=O)[nH]c(-c2ccc(Nc3ccc(C(N)=O)c(N4CCCC4)c3)cc2)n1
InChIInChI=1S/C22H23N5O2/c1-14-12-20(28)26-22(24-14)15-4-6-16(7-5-15)25-17-8-9-18(21(23)29)19(13-17)27-10-2-3-11-27/h4-9,12-13,25H,2-3,10-11H2,1H3,(H2,23,29)(H,24,26,28)
InChIKeyIMLSSQSNKQQNKF-UHFFFAOYSA-N
XLogP3.19
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide (CID 171388114) is 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide is Cc1cc(=O)[nH]c(-c2ccc(Nc3ccc(C(N)=O)c(N4CCCC4)c3)cc2)n1.
What is the InChIKey of 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is IMLSSQSNKQQNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14-12-20(28)26-22(24-14)15-4-6-16(7-5-15)25-17-8-9-18(21(23)29)19(13-17)27-10-2-3-11-27/h4-9,12-13,25H,2-3,10-11H2,1H3,(H2,23,29)(H,24,26,28).
What are the key properties of 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide?
4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 389.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 171388114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).