N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C21H21ClN4OS — CID 145045106

IUPACN-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(Cl)cc3)cs2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C21H21ClN4OS/c1-13-11-19(14(2)10-17(13)25-20-23-8-3-9-24-20)27-21-26-18(12-28-21)15-4-6-16(22)7-5-15/h4-7,10-12H,3,8-9H2,1-2H3,(H2,23,24,25)
InChIKeyLKPGJIHBIKMEFE-UHFFFAOYSA-N
MW412.95 g/mol
LogP5.63
Rot. Bonds4

About N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045106) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045106
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC NameN-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(Cl)cc3)cs2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C21H21ClN4OS/c1-13-11-19(14(2)10-17(13)25-20-23-8-3-9-24-20)27-21-26-18(12-28-21)15-4-6-16(22)7-5-15/h4-7,10-12H,3,8-9H2,1-2H3,(H2,23,24,25)
InChIKeyLKPGJIHBIKMEFE-UHFFFAOYSA-N
XLogP5.63
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045106) is N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(-c3ccc(Cl)cc3)cs2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is LKPGJIHBIKMEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-13-11-19(14(2)10-17(13)25-20-23-8-3-9-24-20)27-21-26-18(12-28-21)15-4-6-16(22)7-5-15/h4-7,10-12H,3,8-9H2,1-2H3,(H2,23,24,25).
What are the key properties of N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 412.95 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).