N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide

C20H23N5OS — CID 118139523

IUPACN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C20H23N5OS/c1-12-9-13(15-7-8-22-19(21)25-15)5-6-14(12)10-23-17(26)16-11-24-18(27-16)20(2,3)4/h5-9,11H,10H2,1-4H3,(H,23,26)(H2,21,22,25)
InChIKeyWMYGUNXGWVUJSR-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.72
Rot. Bonds4

About N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide

N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide (PubChem CID 118139523) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
PubChem CID118139523
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C20H23N5OS/c1-12-9-13(15-7-8-22-19(21)25-15)5-6-14(12)10-23-17(26)16-11-24-18(27-16)20(2,3)4/h5-9,11H,10H2,1-4H3,(H,23,26)(H2,21,22,25)
InChIKeyWMYGUNXGWVUJSR-UHFFFAOYSA-N
XLogP3.72
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide (CID 118139523) is N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?
The InChIKey is WMYGUNXGWVUJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-12-9-13(15-7-8-22-19(21)25-15)5-6-14(12)10-23-17(26)16-11-24-18(27-16)20(2,3)4/h5-9,11H,10H2,1-4H3,(H,23,26)(H2,21,22,25).
What are the key properties of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?
N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide has a molecular weight of 381.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).