5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine

C22H31N5S — CID 143760968

IUPAC5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESC=C(c1ccccc1CC)c1cnc(NC2CCN(S(=C)(=C)C)CC2)nc1N
InChIInChI=1S/C22H31N5S/c1-6-17-9-7-8-10-19(17)16(2)20-15-24-22(26-21(20)23)25-18-11-13-27(14-12-18)28(3,4)5/h7-10,15,18H,2-4,6,11-14H2,1,5H3,(H3,23,24,25,26)
InChIKeyYRKDGWQSAYMTIH-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.77
Rot. Bonds6

About 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine

5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 143760968) has the molecular formula C22H31N5S and a molecular weight of 397.59 g/mol. Its IUPAC name is 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID143760968
Molecular FormulaC22H31N5S
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC Name5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESC=C(c1ccccc1CC)c1cnc(NC2CCN(S(=C)(=C)C)CC2)nc1N
InChIInChI=1S/C22H31N5S/c1-6-17-9-7-8-10-19(17)16(2)20-15-24-22(26-21(20)23)25-18-11-13-27(14-12-18)28(3,4)5/h7-10,15,18H,2-4,6,11-14H2,1,5H3,(H3,23,24,25,26)
InChIKeyYRKDGWQSAYMTIH-UHFFFAOYSA-N
XLogP3.77
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 56680002
1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one
CID 10069391
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
4-amino-2-(cyclopropylamino)pyrimidine-5-carboxylic acid
CID 116640912
2-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoacetamide
CID 141138886
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;ethyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate;methane
CID 161413266
ethyl 4-amino-2-(cyclohexylamino)pyrimidine-5-carboxylate
CID 25020838
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine
CID 159449672
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
CID 160997585
4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 10363028
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 159841410

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine (CID 143760968) is 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine is C=C(c1ccccc1CC)c1cnc(NC2CCN(S(=C)(=C)C)CC2)nc1N.
What is the InChIKey of 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is YRKDGWQSAYMTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5S/c1-6-17-9-7-8-10-19(17)16(2)20-15-24-22(26-21(20)23)25-18-11-13-27(14-12-18)28(3,4)5/h7-10,15,18H,2-4,6,11-14H2,1,5H3,(H3,23,24,25,26).
What are the key properties of 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine?
5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 397.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143760968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).