N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide

C22H21N5O3 — CID 142008210

IUPACN-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(-c2nc(Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H21N5O3/c1-14-3-7-17(8-4-14)25-22-26-20(18(13-23)21(29)27-22)15-5-9-16(10-6-15)24-19(28)11-12-30-2/h3-10H,11-12H2,1-2H3,(H,24,28)(H2,25,26,27,29)
InChIKeyKQXIRICZSBNYBB-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.34
Rot. Bonds7

About N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide

N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide (PubChem CID 142008210) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide
PubChem CID142008210
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(-c2nc(Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H21N5O3/c1-14-3-7-17(8-4-14)25-22-26-20(18(13-23)21(29)27-22)15-5-9-16(10-6-15)24-19(28)11-12-30-2/h3-10H,11-12H2,1-2H3,(H,24,28)(H2,25,26,27,29)
InChIKeyKQXIRICZSBNYBB-UHFFFAOYSA-N
XLogP3.34
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682176
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide
CID 135682381
4-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylanilino)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 142008326
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide
CID 135682331
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide
CID 135682341
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide
CID 135682393
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
3-methoxy-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]propanamide
CID 70515718

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide?
The IUPAC name of N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide (CID 142008210) is N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide.
What is the SMILES notation for N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide?
The canonical SMILES for N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide is COCCC(=O)Nc1ccc(-c2nc(Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide?
The InChIKey is KQXIRICZSBNYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-3-7-17(8-4-14)25-22-26-20(18(13-23)21(29)27-22)15-5-9-16(10-6-15)24-19(28)11-12-30-2/h3-10H,11-12H2,1-2H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide?
N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide has a molecular weight of 403.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide is sourced from PubChem (CID 142008210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).