4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine

C19H22ClN5S — CID 118733463

IUPAC4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccccc2Cl)sc1CNc1ccnc(NCC(C)C)n1
InChIInChI=1S/C19H22ClN5S/c1-12(2)10-23-19-21-9-8-17(25-19)22-11-16-13(3)24-18(26-16)14-6-4-5-7-15(14)20/h4-9,12H,10-11H2,1-3H3,(H2,21,22,23,25)
InChIKeyGWOIJTGBXKCPMO-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.24
Rot. Bonds7

About 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine

4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (PubChem CID 118733463) has the molecular formula C19H22ClN5S and a molecular weight of 387.94 g/mol. Its IUPAC name is 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
PubChem CID118733463
Molecular FormulaC19H22ClN5S
Molecular Weight387.94 g/mol
Exact Mass387.13
IUPAC Name4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccccc2Cl)sc1CNc1ccnc(NCC(C)C)n1
InChIInChI=1S/C19H22ClN5S/c1-12(2)10-23-19-21-9-8-17(25-19)22-11-16-13(3)24-18(26-16)14-6-4-5-7-15(14)20/h4-9,12H,10-11H2,1-3H3,(H2,21,22,23,25)
InChIKeyGWOIJTGBXKCPMO-UHFFFAOYSA-N
XLogP5.24
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (CID 118733463) is 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is Cc1nc(-c2ccccc2Cl)sc1CNc1ccnc(NCC(C)C)n1.
What is the InChIKey of 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The InChIKey is GWOIJTGBXKCPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5S/c1-12(2)10-23-19-21-9-8-17(25-19)22-11-16-13(3)24-18(26-16)14-6-4-5-7-15(14)20/h4-9,12H,10-11H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine has a molecular weight of 387.94 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118733463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).