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

C19H16N6O2 — CID 169334651

IUPAC5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde
SMILESCc1cc(C)nc(Nc2n[nH]c(-c3ccccc3-c3ccc(C=O)o3)n2)n1
InChIInChI=1S/C19H16N6O2/c1-11-9-12(2)21-18(20-11)23-19-22-17(24-25-19)15-6-4-3-5-14(15)16-8-7-13(10-26)27-16/h3-10H,1-2H3,(H2,20,21,22,23,24,25)
InChIKeySIBCMULMYIHKST-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.69
Rot. Bonds5

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

5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde (PubChem CID 169334651) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde
PubChem CID169334651
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde
SMILESCc1cc(C)nc(Nc2n[nH]c(-c3ccccc3-c3ccc(C=O)o3)n2)n1
InChIInChI=1S/C19H16N6O2/c1-11-9-12(2)21-18(20-11)23-19-22-17(24-25-19)15-6-4-3-5-14(15)16-8-7-13(10-26)27-16/h3-10H,1-2H3,(H2,20,21,22,23,24,25)
InChIKeySIBCMULMYIHKST-UHFFFAOYSA-N
XLogP3.69
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate
CID 168568391
ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 169335171
5-(2-methylquinolin-8-yl)furan-2-carbaldehyde
CID 55152319
5-[2-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]furan-2-carbaldehyde
CID 169334656
4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329963
1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea
CID 2016816
N'-(4,6-dimethylpyrimidin-2-yl)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 71899302
5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]furan-2-carbaldehyde
CID 169332653
5-(2-hydroxy-4,5-dimethylphenyl)furan-2-carbaldehyde
CID 169333294
5-(2,4,5-trimethylphenyl)furan-2-carbaldehyde
CID 106886507
5-(4-methylnaphthalen-1-yl)furan-2-carbaldehyde
CID 106888456
N-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 155453170

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde (CID 169334651) is 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde is Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3-c3ccc(C=O)o3)n2)n1.
What is the InChIKey of 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde?
The InChIKey is SIBCMULMYIHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-11-9-12(2)21-18(20-11)23-19-22-17(24-25-19)15-6-4-3-5-14(15)16-8-7-13(10-26)27-16/h3-10H,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde?
5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde has a molecular weight of 360.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169334651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).