2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide

C22H24N6O2 — CID 66841229

IUPAC2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NC[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C22H24N6O2/c1-14(16-7-4-3-5-8-16)12-24-21-19(20(23)30)13-25-22(28-21)27-18-10-6-9-17(11-18)26-15(2)29/h3-11,13-14H,12H2,1-2H3,(H2,23,30)(H,26,29)(H2,24,25,27,28)/t14-/m1/s1
InChIKeyKIYLVOAYZFWHIL-CQSZACIVSA-N
MW404.47 g/mol
LogP3.49
Rot. Bonds8

About 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide

2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide (PubChem CID 66841229) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
PubChem CID66841229
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NC[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C22H24N6O2/c1-14(16-7-4-3-5-8-16)12-24-21-19(20(23)30)13-25-22(28-21)27-18-10-6-9-17(11-18)26-15(2)29/h3-11,13-14H,12H2,1-2H3,(H2,23,30)(H,26,29)(H2,24,25,27,28)/t14-/m1/s1
InChIKeyKIYLVOAYZFWHIL-CQSZACIVSA-N
XLogP3.49
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-ethylpyrazol-4-yl)amino]-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
CID 165112333
4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
CID 58098627
2-[3-(2-methoxypropanoylamino)anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 91053236
2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 70832990
N-[3-[[5-acetyl-4-[[cyclopropyl(phenyl)methyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 90873122
4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide
CID 66841654
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
4-[(4-fluorophenyl)methylamino]-2-[3-[(2-methoxyacetyl)amino]anilino]pyrimidine-5-carboxamide
CID 58098804
4-(benzylamino)-2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]pyrimidine-5-carboxamide
CID 70832993
2-(3-acetamidoanilino)-4-[cyclobutyl(methyl)amino]pyrimidine-5-carboxamide
CID 66841709
2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide
CID 68757072
4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide
CID 58098906

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide (CID 66841229) is 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide is CC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NC[C@@H](C)c3ccccc3)n2)c1.
What is the InChIKey of 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide?
The InChIKey is KIYLVOAYZFWHIL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14(16-7-4-3-5-8-16)12-24-21-19(20(23)30)13-25-22(28-21)27-18-10-6-9-17(11-18)26-15(2)29/h3-11,13-14H,12H2,1-2H3,(H2,23,30)(H,26,29)(H2,24,25,27,28)/t14-/m1/s1.
What are the key properties of 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide?
2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 66841229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).