4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide

C22H22N6O2 — CID 123814811

IUPAC4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1
InChIInChI=1S/C22H22N6O2/c1-14(29)24-17-8-5-9-18(12-17)25-20-19(21(30)26-16-10-11-16)13-23-22(28-20)27-15-6-3-2-4-7-15/h2-9,12-13,16H,10-11H2,1H3,(H,24,29)(H,26,30)(H2,23,25,27,28)
InChIKeyXURVBZJMIGEPFJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.81
Rot. Bonds7

About 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide

4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide (PubChem CID 123814811) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
PubChem CID123814811
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1
InChIInChI=1S/C22H22N6O2/c1-14(29)24-17-8-5-9-18(12-17)25-20-19(21(30)26-16-10-11-16)13-23-22(28-20)27-15-6-3-2-4-7-15/h2-9,12-13,16H,10-11H2,1H3,(H,24,29)(H,26,30)(H2,23,25,27,28)
InChIKeyXURVBZJMIGEPFJ-UHFFFAOYSA-N
XLogP3.81
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174427
N-[3-[[5-acetyl-4-[[cyclopropyl(phenyl)methyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 90873122
2-(3-acetylanilino)-N-cyclopropylpyrimidine-5-carboxamide
CID 109247399
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide
CID 68757072
2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid
CID 58098802
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
6-(3-acetamidoanilino)-N-cycloheptylpyridine-3-carboxamide
CID 109161071
N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 175186645
2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109260824

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide?
The IUPAC name of 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide (CID 123814811) is 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide is CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1.
What is the InChIKey of 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide?
The InChIKey is XURVBZJMIGEPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14(29)24-17-8-5-9-18(12-17)25-20-19(21(30)26-16-10-11-16)13-23-22(28-20)27-15-6-3-2-4-7-15/h2-9,12-13,16H,10-11H2,1H3,(H,24,29)(H,26,30)(H2,23,25,27,28).
What are the key properties of 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide?
4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide is sourced from PubChem (CID 123814811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).