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

C27H31N5OS — CID 118733471

IUPAC4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccc(OCCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1
InChIInChI=1S/C27H31N5OS/c1-19(2)17-30-27-28-15-13-25(32-27)29-18-24-20(3)31-26(34-24)22-9-11-23(12-10-22)33-16-14-21-7-5-4-6-8-21/h4-13,15,19H,14,16-18H2,1-3H3,(H2,28,29,30,32)
InChIKeyDFYKBWMDCDQQSB-UHFFFAOYSA-N
MW473.65 g/mol
LogP6.21
Rot. Bonds11

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

4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (PubChem CID 118733471) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
PubChem CID118733471
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccc(OCCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1
InChIInChI=1S/C27H31N5OS/c1-19(2)17-30-27-28-15-13-25(32-27)29-18-24-20(3)31-26(34-24)22-9-11-23(12-10-22)33-16-14-21-7-5-4-6-8-21/h4-13,15,19H,14,16-18H2,1-3H3,(H2,28,29,30,32)
InChIKeyDFYKBWMDCDQQSB-UHFFFAOYSA-N
XLogP6.21
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (CID 118733471) is 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is Cc1nc(-c2ccc(OCCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1.
What is the InChIKey of 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The InChIKey is DFYKBWMDCDQQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-19(2)17-30-27-28-15-13-25(32-27)29-18-24-20(3)31-26(34-24)22-9-11-23(12-10-22)33-16-14-21-7-5-4-6-8-21/h4-13,15,19H,14,16-18H2,1-3H3,(H2,28,29,30,32).
What are the key properties of 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine has a molecular weight of 473.65 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-methyl-2-[4-(2-phenylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118733471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).