1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea

C21H20N8O — CID 2016816

IUPAC1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea
SMILESCc1cc(C)nc(Nc2n[nH]c(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)n1
InChIInChI=1S/C21H20N8O/c1-13-12-14(2)23-19(22-13)27-20-26-18(28-29-20)15-8-10-17(11-9-15)25-21(30)24-16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,24,25,30)(H2,22,23,26,27,28,29)
InChIKeyGWRZTUZCLAVMRB-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.27
Rot. Bonds5

About 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea

1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea (PubChem CID 2016816) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea
PubChem CID2016816
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea
SMILESCc1cc(C)nc(Nc2n[nH]c(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)n1
InChIInChI=1S/C21H20N8O/c1-13-12-14(2)23-19(22-13)27-20-26-18(28-29-20)15-8-10-17(11-9-15)25-21(30)24-16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,24,25,30)(H2,22,23,26,27,28,29)
InChIKeyGWRZTUZCLAVMRB-UHFFFAOYSA-N
XLogP4.27
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea with MolForge

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Related Compounds

N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide
CID 6496926
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-[5-[4-(3-acetamido-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 44615693
dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate
CID 168568391
4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide
CID 166213330
1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea
CID 4885272
2-anilino-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334524
N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]naphthalene-2-carboxamide
CID 9247075
N-(4-acetamidophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779489
3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzamide
CID 174992604
5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde
CID 169334651
N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18283216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea (CID 2016816) is 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea is Cc1cc(C)nc(Nc2n[nH]c(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)n1.
What is the InChIKey of 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea?
The InChIKey is GWRZTUZCLAVMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-13-12-14(2)23-19(22-13)27-20-26-18(28-29-20)15-8-10-17(11-9-15)25-21(30)24-16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,24,25,30)(H2,22,23,26,27,28,29).
What are the key properties of 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea?
1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea has a molecular weight of 400.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 2016816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).