2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide

C22H22N6O2 — CID 68757072

IUPAC2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(N(c3ccccc3)C3CC3)n2)c1
InChIInChI=1S/C22H22N6O2/c1-14(29)25-15-6-5-7-16(12-15)26-22-24-13-19(20(23)30)21(27-22)28(18-10-11-18)17-8-3-2-4-9-17/h2-9,12-13,18H,10-11H2,1H3,(H2,23,30)(H,25,29)(H,24,26,27)
InChIKeyMOUOFOJALRXPTO-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.58
Rot. Bonds7

About 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide

2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide (PubChem CID 68757072) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide
PubChem CID68757072
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(N(c3ccccc3)C3CC3)n2)c1
InChIInChI=1S/C22H22N6O2/c1-14(29)25-15-6-5-7-16(12-15)26-22-24-13-19(20(23)30)21(27-22)28(18-10-11-18)17-8-3-2-4-9-17/h2-9,12-13,18H,10-11H2,1H3,(H2,23,30)(H,25,29)(H,24,26,27)
InChIKeyMOUOFOJALRXPTO-UHFFFAOYSA-N
XLogP3.58
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide (CID 68757072) is 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide is CC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(N(c3ccccc3)C3CC3)n2)c1.
What is the InChIKey of 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide?
The InChIKey is MOUOFOJALRXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14(29)25-15-6-5-7-16(12-15)26-22-24-13-19(20(23)30)21(27-22)28(18-10-11-18)17-8-3-2-4-9-17/h2-9,12-13,18H,10-11H2,1H3,(H2,23,30)(H,25,29)(H,24,26,27).
What are the key properties of 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide?
2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 68757072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).