4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine

C20H30N6S — CID 173186259

IUPAC4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
SMILESCCSc1nc(Nc2ccc(N(CC)CC)cc2)cc(N2CCNCC2)n1
InChIInChI=1S/C20H30N6S/c1-4-25(5-2)17-9-7-16(8-10-17)22-18-15-19(24-20(23-18)27-6-3)26-13-11-21-12-14-26/h7-10,15,21H,4-6,11-14H2,1-3H3,(H,22,23,24)
InChIKeyMCKKWVGPWHKYMN-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.59
Rot. Bonds8

About 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine

4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine (PubChem CID 173186259) has the molecular formula C20H30N6S and a molecular weight of 386.57 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
PubChem CID173186259
Molecular FormulaC20H30N6S
Molecular Weight386.57 g/mol
Exact Mass386.23
IUPAC Name4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
SMILESCCSc1nc(Nc2ccc(N(CC)CC)cc2)cc(N2CCNCC2)n1
InChIInChI=1S/C20H30N6S/c1-4-25(5-2)17-9-7-16(8-10-17)22-18-15-19(24-20(23-18)27-6-3)26-13-11-21-12-14-26/h7-10,15,21H,4-6,11-14H2,1-3H3,(H,22,23,24)
InChIKeyMCKKWVGPWHKYMN-UHFFFAOYSA-N
XLogP3.59
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 112873889
4-N-[4-(diethylamino)phenyl]-2-methylpyrimidine-4,6-diamine
CID 80828137
4-N,4-N-diethyl-1-N-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 112909556
1-N-(2,6-dimethylpyrimidin-4-yl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 22695662
1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914934
2-methyl-N-(3-methylphenyl)-6-piperazin-1-ylpyrimidin-4-amine
CID 99987500
2-methylsulfonyl-N-phenyl-6-piperazin-1-ylpyrimidin-4-amine
CID 170533663
N,N-diethyl-4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine
CID 22418791
N,N-diethyl-4-methyl-6-piperazin-1-ylpyrimidin-2-amine
CID 83726827
4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112883943
4-N,4-N-diethyl-1-N-(4-piperidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112884574
N-[[4-(diethylamino)phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 3522387

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine (CID 173186259) is 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine is CCSc1nc(Nc2ccc(N(CC)CC)cc2)cc(N2CCNCC2)n1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine?
The InChIKey is MCKKWVGPWHKYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6S/c1-4-25(5-2)17-9-7-16(8-10-17)22-18-15-19(24-20(23-18)27-6-3)26-13-11-21-12-14-26/h7-10,15,21H,4-6,11-14H2,1-3H3,(H,22,23,24).
What are the key properties of 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine?
4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine has a molecular weight of 386.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-(2-ethylsulfanyl-6-piperazin-1-ylpyrimidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 173186259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).