4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine

C21H25ClN4S — CID 118567977

IUPAC4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
SMILESCc1c(Cl)cccc1C1C=C(NCCSCCc2ccccc2)NC(N)=N1
InChIInChI=1S/C21H25ClN4S/c1-15-17(8-5-9-18(15)22)19-14-20(26-21(23)25-19)24-11-13-27-12-10-16-6-3-2-4-7-16/h2-9,14,19,24H,10-13H2,1H3,(H3,23,25,26)
InChIKeyKGBWSZDDLBRABV-UHFFFAOYSA-N
MW400.98 g/mol
LogP4.01
Rot. Bonds8

About 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine

4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine (PubChem CID 118567977) has the molecular formula C21H25ClN4S and a molecular weight of 400.98 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
PubChem CID118567977
Molecular FormulaC21H25ClN4S
Molecular Weight400.98 g/mol
Exact Mass400.15
IUPAC Name4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
SMILESCc1c(Cl)cccc1C1C=C(NCCSCCc2ccccc2)NC(N)=N1
InChIInChI=1S/C21H25ClN4S/c1-15-17(8-5-9-18(15)22)19-14-20(26-21(23)25-19)24-11-13-27-12-10-16-6-3-2-4-7-16/h2-9,14,19,24H,10-13H2,1H3,(H3,23,25,26)
InChIKeyKGBWSZDDLBRABV-UHFFFAOYSA-N
XLogP4.01
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
CID 118567898
5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde
CID 118567968
N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid
CID 118568137
4-N-(3-chloro-2-methylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 22545331
3-(3-chloro-2-methylphenyl)-2,2-dimethylpyrrolidine
CID 83823137
N-[(2,6-dichlorophenyl)methylideneamino]-2-(2-phenylethylsulfanyl)acetamide
CID 3590246
N-(3-chloro-2-methylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005057
N-(3-chloro-2-methylphenyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109158236
1-(3-chloro-2-methylphenyl)-3-phenyl-N-propylpropan-1-amine
CID 107102031
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9103398
2-ethoxy-N-(2-phenylethyl)but-2-en-1-amine
CID 139900914
3-chloro-2-(3-phenylpropylsulfanyl)aniline
CID 43304466

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine (CID 118567977) is 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine is Cc1c(Cl)cccc1C1C=C(NCCSCCc2ccccc2)NC(N)=N1.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine?
The InChIKey is KGBWSZDDLBRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4S/c1-15-17(8-5-9-18(15)22)19-14-20(26-21(23)25-19)24-11-13-27-12-10-16-6-3-2-4-7-16/h2-9,14,19,24H,10-13H2,1H3,(H3,23,25,26).
What are the key properties of 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine?
4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine has a molecular weight of 400.98 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine is sourced from PubChem (CID 118567977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).