5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate

C31H30ClN5OS — CID 87843059

IUPAC5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
SMILESCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C19H17NOS.C12H13ClN4/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18;1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-13H,1-2H3;3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyXETXHOJZOYQXDK-UHFFFAOYSA-N
MW556.14 g/mol
LogP7.47
Rot. Bonds4

About 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate

5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate (PubChem CID 87843059) has the molecular formula C31H30ClN5OS and a molecular weight of 556.14 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
PubChem CID87843059
Molecular FormulaC31H30ClN5OS
Molecular Weight556.14 g/mol
Exact Mass555.19
IUPAC Name5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
SMILESCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C19H17NOS.C12H13ClN4/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18;1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-13H,1-2H3;3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyXETXHOJZOYQXDK-UHFFFAOYSA-N
XLogP7.47
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.14
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)-2-(2-naphthyloxy)pyrimidine
CID 1487613
5-(4-Chlorophenyl)-6-[3-(4-methoxyphenyl)propyl]pyrimidine-2,4-diamine
CID 44531181
2,4-Bis(4-chlorophenyl)-8-methoxy-5,6-dihydrobenzo[h]quinazoline
CID 11838916
5-Aminomethyl-6-(2,4-dichloro-phenyl)-2-(6-methoxy-naphthalen-2-yl)-pyrimidin-4-ylamine
CID 10194700
N*4*-(4-Chloro-phenyl)-6-(5-methoxy-2-methyl-phenyl)-pyrimidine-2,4-diamine
CID 11427799
5-[[5-Chloro-2-(3-methoxyphenyl)phenyl]methyl]-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 53952941
6-[3-(4-Chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine
CID 54152769
4-Chloro-6-(2-methoxynaphthalen-1-yl)pyrimidin-2-amine
CID 57830342
6-Benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 67334175
N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 68861008
8-Chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine
CID 69169431
N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine
CID 142149001

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate?
The IUPAC name of 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate (CID 87843059) is 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate.
What is the SMILES notation for 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate?
The canonical SMILES for 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate is CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate?
The InChIKey is XETXHOJZOYQXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS.C12H13ClN4/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18;1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-13H,1-2H3;3-6H,2H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate?
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate has a molecular weight of 556.14 g/mol, XLogP of 7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate is sourced from PubChem (CID 87843059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).