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

C26H29N5OS — CID 118733468

IUPAC4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccc(OCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1
InChIInChI=1S/C26H29N5OS/c1-18(2)15-29-26-27-14-13-24(31-26)28-16-23-19(3)30-25(33-23)21-9-11-22(12-10-21)32-17-20-7-5-4-6-8-20/h4-14,18H,15-17H2,1-3H3,(H2,27,28,29,31)
InChIKeyWDORLZMWAWLHLD-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.17
Rot. Bonds10

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

4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (PubChem CID 118733468) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
PubChem CID118733468
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccc(OCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1
InChIInChI=1S/C26H29N5OS/c1-18(2)15-29-26-27-14-13-24(31-26)28-16-23-19(3)30-25(33-23)21-9-11-22(12-10-21)32-17-20-7-5-4-6-8-20/h4-14,18H,15-17H2,1-3H3,(H2,27,28,29,31)
InChIKeyWDORLZMWAWLHLD-UHFFFAOYSA-N
XLogP6.17
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.17
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-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (CID 118733468) is 4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is Cc1nc(-c2ccc(OCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1.
What is the InChIKey of 4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The InChIKey is WDORLZMWAWLHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-18(2)15-29-26-27-14-13-24(31-26)28-16-23-19(3)30-25(33-23)21-9-11-22(12-10-21)32-17-20-7-5-4-6-8-20/h4-14,18H,15-17H2,1-3H3,(H2,27,28,29,31).
What are the key properties of 4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine has a molecular weight of 459.62 g/mol, XLogP of 6.17, 10 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-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118733468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).