2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide

C21H22N10O2 — CID 171626474

IUPAC2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(Nc3cc(C)nc(C)n3)ncc2C(N)=O)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H22N10O2/c1-11-8-16(26-12(2)25-11)28-21-23-9-14(18(22)32)20(29-21)27-15-7-5-6-13(17(15)33-4)19-24-10-31(3)30-19/h5-10H,1-4H3,(H2,22,32)(H2,23,25,26,27,28,29)
InChIKeyZXABEXXBCIDRIM-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.27
Rot. Bonds7

About 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide

2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 171626474) has the molecular formula C21H22N10O2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
PubChem CID171626474
Molecular FormulaC21H22N10O2
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(Nc3cc(C)nc(C)n3)ncc2C(N)=O)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H22N10O2/c1-11-8-16(26-12(2)25-11)28-21-23-9-14(18(22)32)20(29-21)27-15-7-5-6-13(17(15)33-4)19-24-10-31(3)30-19/h5-10H,1-4H3,(H2,22,32)(H2,23,25,26,27,28,29)
InChIKeyZXABEXXBCIDRIM-UHFFFAOYSA-N
XLogP2.27
TPSA158.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide (CID 171626474) is 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide is COc1c(Nc2nc(Nc3cc(C)nc(C)n3)ncc2C(N)=O)cccc1-c1ncn(C)n1.
What is the InChIKey of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is ZXABEXXBCIDRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N10O2/c1-11-8-16(26-12(2)25-11)28-21-23-9-14(18(22)32)20(29-21)27-15-7-5-6-13(17(15)33-4)19-24-10-31(3)30-19/h5-10H,1-4H3,(H2,22,32)(H2,23,25,26,27,28,29).
What are the key properties of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide?
2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171626474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).