2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide

C24H25ClN4O2 — CID 161370012

IUPAC2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
SMILESCCC(=O)Cc1cc(Cc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)ccc1Cl
InChIInChI=1S/C24H25ClN4O2/c1-3-19(30)13-18-11-16(9-10-21(18)25)12-22-27-14-20(23(26)31)24(29-22)28-15(2)17-7-5-4-6-8-17/h4-11,14-15H,3,12-13H2,1-2H3,(H2,26,31)(H,27,28,29)/t15-/m1/s1
InChIKeyVQIKGGKAZLXTFC-OAHLLOKOSA-N
MW436.94 g/mol
LogP4.51
Rot. Bonds9

About 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide

2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide (PubChem CID 161370012) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
PubChem CID161370012
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
SMILESCCC(=O)Cc1cc(Cc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)ccc1Cl
InChIInChI=1S/C24H25ClN4O2/c1-3-19(30)13-18-11-16(9-10-21(18)25)12-22-27-14-20(23(26)31)24(29-22)28-15(2)17-7-5-4-6-8-17/h4-11,14-15H,3,12-13H2,1-2H3,(H2,26,31)(H,27,28,29)/t15-/m1/s1
InChIKeyVQIKGGKAZLXTFC-OAHLLOKOSA-N
XLogP4.51
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 70832990
6-chloro-4-(1-phenylethylamino)pyridine-3-carboxamide
CID 76789381
1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one
CID 165054459
3-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]pyridine-2-carboxamide
CID 142781165
[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71553524
2-[[(1S)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 141139654
2-phenyl-N-[6-(1-phenylethylamino)pyridazin-3-yl]acetamide
CID 113041186
4-(1-phenylethylamino)quinazoline-2-carboxamide
CID 173085941
2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide
CID 159634917
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
3-(1-phenylethylamino)propanoic acid
CID 2826777
2-phenyl-N-[5-(1-phenylethylamino)-2-pyridinyl]acetamide
CID 113026808

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide (CID 161370012) is 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide is CCC(=O)Cc1cc(Cc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)ccc1Cl.
What is the InChIKey of 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide?
The InChIKey is VQIKGGKAZLXTFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-3-19(30)13-18-11-16(9-10-21(18)25)12-22-27-14-20(23(26)31)24(29-22)28-15(2)17-7-5-4-6-8-17/h4-11,14-15H,3,12-13H2,1-2H3,(H2,26,31)(H,27,28,29)/t15-/m1/s1.
What are the key properties of 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide?
2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(2-oxobutyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 161370012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).