4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine

C17H22ClN5S — CID 118567898

IUPAC4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
SMILESCC1=C(CCNC2=CC(c3cccc(Cl)c3C)N=C(N)N2)SCN1
InChIInChI=1S/C17H22ClN5S/c1-10-12(4-3-5-13(10)18)14-8-16(23-17(19)22-14)20-7-6-15-11(2)21-9-24-15/h3-5,8,14,20-21H,6-7,9H2,1-2H3,(H3,19,22,23)
InChIKeyQHCOSPQGPGYSCG-UHFFFAOYSA-N
MW363.92 g/mol
LogP2.95
Rot. Bonds5

About 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine

4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine (PubChem CID 118567898) has the molecular formula C17H22ClN5S and a molecular weight of 363.92 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
PubChem CID118567898
Molecular FormulaC17H22ClN5S
Molecular Weight363.92 g/mol
Exact Mass363.13
IUPAC Name4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
SMILESCC1=C(CCNC2=CC(c3cccc(Cl)c3C)N=C(N)N2)SCN1
InChIInChI=1S/C17H22ClN5S/c1-10-12(4-3-5-13(10)18)14-8-16(23-17(19)22-14)20-7-6-15-11(2)21-9-24-15/h3-5,8,14,20-21H,6-7,9H2,1-2H3,(H3,19,22,23)
InChIKeyQHCOSPQGPGYSCG-UHFFFAOYSA-N
XLogP2.95
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.92
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine (CID 118567898) is 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine is CC1=C(CCNC2=CC(c3cccc(Cl)c3C)N=C(N)N2)SCN1.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine?
The InChIKey is QHCOSPQGPGYSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5S/c1-10-12(4-3-5-13(10)18)14-8-16(23-17(19)22-14)20-7-6-15-11(2)21-9-24-15/h3-5,8,14,20-21H,6-7,9H2,1-2H3,(H3,19,22,23).
What are the key properties of 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine?
4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine has a molecular weight of 363.92 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine is sourced from PubChem (CID 118567898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).