2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide

C24H27N7O2 — CID 58014841

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(Nc4cccc(C)c4)n3)cc2)CC1
InChIInChI=1S/C24H27N7O2/c1-16-4-3-5-19(14-16)27-23-21(22(25)33)15-26-24(29-23)28-18-6-8-20(9-7-18)31-12-10-30(11-13-31)17(2)32/h3-9,14-15H,10-13H2,1-2H3,(H2,25,33)(H2,26,27,28,29)
InChIKeyNUUXTUXBJCQMFL-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.04
Rot. Bonds6

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 58014841) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID58014841
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(Nc4cccc(C)c4)n3)cc2)CC1
InChIInChI=1S/C24H27N7O2/c1-16-4-3-5-19(14-16)27-23-21(22(25)33)15-26-24(29-23)28-18-6-8-20(9-7-18)31-12-10-30(11-13-31)17(2)32/h3-9,14-15H,10-13H2,1-2H3,(H2,25,33)(H2,26,27,28,29)
InChIKeyNUUXTUXBJCQMFL-UHFFFAOYSA-N
XLogP3.04
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide (CID 58014841) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(Nc4cccc(C)c4)n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is NUUXTUXBJCQMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-16-4-3-5-19(14-16)27-23-21(22(25)33)15-26-24(29-23)28-18-6-8-20(9-7-18)31-12-10-30(11-13-31)17(2)32/h3-9,14-15H,10-13H2,1-2H3,(H2,25,33)(H2,26,27,28,29).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58014841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).