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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Related Compounds

1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408176
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 122425999
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
CID 90889160
4-(3,4-dichloroanilino)-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571148
4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 139576116

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).