4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C25H30N6O2 — CID 69070563

IUPAC4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(N)=O)c(-c3c(C)cccc3C)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H30N6O2/c1-16-6-5-7-17(2)22(16)23-19(24(26)32)15-27-25(29-23)28-18-8-9-20(21(14-18)33-4)31-12-10-30(3)11-13-31/h5-9,14-15H,10-13H2,1-4H3,(H2,26,32)(H,27,28,29)
InChIKeyOKXJODKWQAYXMW-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.36
Rot. Bonds6

About 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 69070563) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID69070563
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(N)=O)c(-c3c(C)cccc3C)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H30N6O2/c1-16-6-5-7-17(2)22(16)23-19(24(26)32)15-27-25(29-23)28-18-8-9-20(21(14-18)33-4)31-12-10-30(3)11-13-31/h5-9,14-15H,10-13H2,1-4H3,(H2,26,32)(H,27,28,29)
InChIKeyOKXJODKWQAYXMW-UHFFFAOYSA-N
XLogP3.36
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
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 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 69070563) is 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is COc1cc(Nc2ncc(C(N)=O)c(-c3c(C)cccc3C)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is OKXJODKWQAYXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-16-6-5-7-17(2)22(16)23-19(24(26)32)15-27-25(29-23)28-18-8-9-20(21(14-18)33-4)31-12-10-30(3)11-13-31/h5-9,14-15H,10-13H2,1-4H3,(H2,26,32)(H,27,28,29).
What are the key properties of 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69070563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).