N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

C25H28N4O — CID 53108749

IUPACN-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESCC(C)c1ccc(CNC(=O)c2cccc(-c3cnc(N4CCCC4)nc3)c2)cc1
InChIInChI=1S/C25H28N4O/c1-18(2)20-10-8-19(9-11-20)15-26-24(30)22-7-5-6-21(14-22)23-16-27-25(28-17-23)29-12-3-4-13-29/h5-11,14,16-18H,3-4,12-13,15H2,1-2H3,(H,26,30)
InChIKeyVTTNCVQYTRKXPV-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.80
Rot. Bonds6

About N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (PubChem CID 53108749) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound NameN-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
PubChem CID53108749
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESCC(C)c1ccc(CNC(=O)c2cccc(-c3cnc(N4CCCC4)nc3)c2)cc1
InChIInChI=1S/C25H28N4O/c1-18(2)20-10-8-19(9-11-20)15-26-24(30)22-7-5-6-21(14-22)23-16-27-25(28-17-23)29-12-3-4-13-29/h5-11,14,16-18H,3-4,12-13,15H2,1-2H3,(H,26,30)
InChIKeyVTTNCVQYTRKXPV-UHFFFAOYSA-N
XLogP4.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-propan-2-ylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108719
N-[(4-propan-2-ylphenyl)methyl]-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53099037
N-[(2-chlorophenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108739
N-[1-(4-methylphenyl)ethyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108802
N-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 46382606
N-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50847636
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53106998
N-(pyridin-4-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249408
N-(2,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108798
3-[3-(dimethylamino)pyrazin-2-yl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 50847566
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109256107
1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53107131

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (CID 53108749) is N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.
What is the SMILES notation for N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The canonical SMILES for N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is CC(C)c1ccc(CNC(=O)c2cccc(-c3cnc(N4CCCC4)nc3)c2)cc1.
What is the InChIKey of N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The InChIKey is VTTNCVQYTRKXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18(2)20-10-8-19(9-11-20)15-26-24(30)22-7-5-6-21(14-22)23-16-27-25(28-17-23)29-12-3-4-13-29/h5-11,14,16-18H,3-4,12-13,15H2,1-2H3,(H,26,30).
What are the key properties of N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide has a molecular weight of 400.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 53108749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).