4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine

C19H20N6OS — CID 145045190

IUPAC4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1cc(Oc2nc(-c3ccccc3)ns2)c(N)cc1NC1=NCCCN1
InChIInChI=1S/C19H20N6OS/c1-12-10-16(14(20)11-15(12)23-18-21-8-5-9-22-18)26-19-24-17(25-27-19)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,20H2,1H3,(H2,21,22,23)
InChIKeyCNMBQSZCBVTXOH-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.65
Rot. Bonds4

About 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine

4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 145045190) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine
PubChem CID145045190
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1cc(Oc2nc(-c3ccccc3)ns2)c(N)cc1NC1=NCCCN1
InChIInChI=1S/C19H20N6OS/c1-12-10-16(14(20)11-15(12)23-18-21-8-5-9-22-18)26-19-24-17(25-27-19)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,20H2,1H3,(H2,21,22,23)
InChIKeyCNMBQSZCBVTXOH-UHFFFAOYSA-N
XLogP3.65
TPSA97.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine (CID 145045190) is 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine is Cc1cc(Oc2nc(-c3ccccc3)ns2)c(N)cc1NC1=NCCCN1.
What is the InChIKey of 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is CNMBQSZCBVTXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-12-10-16(14(20)11-15(12)23-18-21-8-5-9-22-18)26-19-24-17(25-27-19)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,20H2,1H3,(H2,21,22,23).
What are the key properties of 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine?
4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 380.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 145045190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).