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

C28H33N5OS — CID 118733472

IUPAC4-N-[[4-methyl-2-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccc(OCCCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1
InChIInChI=1S/C28H33N5OS/c1-20(2)18-31-28-29-16-15-26(33-28)30-19-25-21(3)32-27(35-25)23-11-13-24(14-12-23)34-17-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-16,20H,7,10,17-19H2,1-3H3,(H2,29,30,31,33)
InChIKeyFELGCFKGMITHOZ-UHFFFAOYSA-N
MW487.67 g/mol
LogP6.60
Rot. Bonds12

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

4-N-[[4-methyl-2-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (PubChem CID 118733472) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-N-[[4-methyl-2-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-methyl-2-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
PubChem CID118733472
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC Name4-N-[[4-methyl-2-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCc1nc(-c2ccc(OCCCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1
InChIInChI=1S/C28H33N5OS/c1-20(2)18-31-28-29-16-15-26(33-28)30-19-25-21(3)32-27(35-25)23-11-13-24(14-12-23)34-17-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-16,20H,7,10,17-19H2,1-3H3,(H2,29,30,31,33)
InChIKeyFELGCFKGMITHOZ-UHFFFAOYSA-N
XLogP6.60
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-methyl-2-[4-(3-phenylpropoxy)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-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (CID 118733472) is 4-N-[[4-methyl-2-[4-(3-phenylpropoxy)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-(3-phenylpropoxy)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-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is Cc1nc(-c2ccc(OCCCc3ccccc3)cc2)sc1CNc1ccnc(NCC(C)C)n1.
What is the InChIKey of 4-N-[[4-methyl-2-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The InChIKey is FELGCFKGMITHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-20(2)18-31-28-29-16-15-26(33-28)30-19-25-21(3)32-27(35-25)23-11-13-24(14-12-23)34-17-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-16,20H,7,10,17-19H2,1-3H3,(H2,29,30,31,33).
What are the key properties of 4-N-[[4-methyl-2-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
4-N-[[4-methyl-2-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine has a molecular weight of 487.67 g/mol, XLogP of 6.60, 12 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-(3-phenylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118733472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).