4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide

C22H22N4O3 — CID 108733242

IUPAC4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)Nc1ccc(Nc2cc(C)ncn2)cc1
InChIInChI=1S/C22H22N4O3/c1-15-13-21(24-14-23-15)25-16-7-9-17(10-8-16)26-22(28)12-11-19(27)18-5-3-4-6-20(18)29-2/h3-10,13-14H,11-12H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyNQANVSUSHFQAEZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.14
Rot. Bonds8

About 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide

4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide (PubChem CID 108733242) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
PubChem CID108733242
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)Nc1ccc(Nc2cc(C)ncn2)cc1
InChIInChI=1S/C22H22N4O3/c1-15-13-21(24-14-23-15)25-16-7-9-17(10-8-16)26-22(28)12-11-19(27)18-5-3-4-6-20(18)29-2/h3-10,13-14H,11-12H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyNQANVSUSHFQAEZ-UHFFFAOYSA-N
XLogP4.14
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
CID 108749437
5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108756608
4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
CID 108756649
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
4-(2-methoxy-5-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35035900
2-cyclohexyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108756571
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
4-(2-methylphenyl)-N-(2-methyl-4-pyridinyl)-4-oxobutanamide
CID 110676277
2-methoxy-N-[6-(4-methylanilino)-3-pyridinyl]benzamide
CID 113016337
4-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-4-oxobutanamide
CID 94324381
3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108756580

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide?
The IUPAC name of 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide (CID 108733242) is 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide is COc1ccccc1C(=O)CCC(=O)Nc1ccc(Nc2cc(C)ncn2)cc1.
What is the InChIKey of 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide?
The InChIKey is NQANVSUSHFQAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-13-21(24-14-23-15)25-16-7-9-17(10-8-16)26-22(28)12-11-19(27)18-5-3-4-6-20(18)29-2/h3-10,13-14H,11-12H2,1-2H3,(H,26,28)(H,23,24,25).
What are the key properties of 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide?
4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide has a molecular weight of 390.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide is sourced from PubChem (CID 108733242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).