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

C22H20ClN5O2S — CID 44532758

IUPAC5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H20ClN5O2S/c1-29-19-9-13(8-15-10-26-22(25)28-20(15)24)2-7-18(19)30-11-17-12-31-21(27-17)14-3-5-16(23)6-4-14/h2-7,9-10,12H,8,11H2,1H3,(H4,24,25,26,28)
InChIKeyREGWOKKHCCGGPW-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.60
Rot. Bonds7

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

5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 44532758) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID44532758
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H20ClN5O2S/c1-29-19-9-13(8-15-10-26-22(25)28-20(15)24)2-7-18(19)30-11-17-12-31-21(27-17)14-3-5-16(23)6-4-14/h2-7,9-10,12H,8,11H2,1H3,(H4,24,25,26,28)
InChIKeyREGWOKKHCCGGPW-UHFFFAOYSA-N
XLogP4.60
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 44532758) is 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)ccc1OCc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is REGWOKKHCCGGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-29-19-9-13(8-15-10-26-22(25)28-20(15)24)2-7-18(19)30-11-17-12-31-21(27-17)14-3-5-16(23)6-4-14/h2-7,9-10,12H,8,11H2,1H3,(H4,24,25,26,28).
What are the key properties of 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 453.96 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44532758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).