2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine

C39H40Cl7N9O2S3 — CID 158274827

IUPAC2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)Sc1ccccc1N.CC(C)Sc1ccccc1Nc1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C13H13Cl2N3O2S.C13H13Cl2N3S.C9H13NS.C4HCl3N2/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-8(2)19-11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)11-9-6-4-3-5-8(9)10;5-2-1-8-4(7)9-3(2)6/h3-8H,1-2H3,(H,16,17,18);3-8H,1-2H3,(H,16,17,18);3-7H,10H2,1-2H3;1H
InChIKeyGJMFBMHGFGTRBJ-UHFFFAOYSA-N
MW1011.18 g/mol
LogP13.94
Rot. Bonds10

About 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine

2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine (PubChem CID 158274827) has the molecular formula C39H40Cl7N9O2S3 and a molecular weight of 1011.18 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine.

Molecular Properties

Compound Name2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine
PubChem CID158274827
Molecular FormulaC39H40Cl7N9O2S3
Molecular Weight1011.18 g/mol
Exact Mass1007.03
IUPAC Name2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)Sc1ccccc1N.CC(C)Sc1ccccc1Nc1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C13H13Cl2N3O2S.C13H13Cl2N3S.C9H13NS.C4HCl3N2/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-8(2)19-11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)11-9-6-4-3-5-8(9)10;5-2-1-8-4(7)9-3(2)6/h3-8H,1-2H3,(H,16,17,18);3-8H,1-2H3,(H,16,17,18);3-7H,10H2,1-2H3;1H
InChIKeyGJMFBMHGFGTRBJ-UHFFFAOYSA-N
XLogP13.94
TPSA161.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.18
LogP ≤ 513.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine with MolForge

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Related Compounds

5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
3-((6-((5-Chloropyridin-2-yl)amino)pyrimidin-4-yl)amino)-4-(ethylsulfonyl)-N-methylbenzenesulfonamide
CID 68304261
3-((6-((5-chloropyridin-2-yl)amino)pyrimidin-4-yl)amino)-N-methyl-4-(methylsulfonyl)benzenesulfonamide
CID 68305023
3-((6-((5-chloropyridin-2-yl)amino)pyrimidin-4-yl)amino)-4-(isopropylsulfonyl)-N-methylbenzenesulfonamide
CID 68305303
N-[2-[[5-chloro-2-[[6-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfanyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 145981828
5-chloro-2-N-[4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168286720
2,5-dichloro-N-(2-((1-methylethyl)sulfonyl)phenyl)-4-pyrimidinamine
CID 59764378
5-chloro-4-N-(2-methylsulfonylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 49830529
2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 171775485
N-[2-(benzenesulfonyl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-amine
CID 44590978
6,18-Dichloro-12,24-bis(propan-2-ylsulfonyl)-2,4,8,14,16,20,26,28-octazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene
CID 145957315
5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 155554754

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine?
The IUPAC name of 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine (CID 158274827) is 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine.
What is the SMILES notation for 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine?
The canonical SMILES for 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)Sc1ccccc1N.CC(C)Sc1ccccc1Nc1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1.
What is the InChIKey of 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine?
The InChIKey is GJMFBMHGFGTRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2S.C13H13Cl2N3S.C9H13NS.C4HCl3N2/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-8(2)19-11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)11-9-6-4-3-5-8(9)10;5-2-1-8-4(7)9-3(2)6/h3-8H,1-2H3,(H,16,17,18);3-8H,1-2H3,(H,16,17,18);3-7H,10H2,1-2H3;1H.
What are the key properties of 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine?
2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine has a molecular weight of 1011.18 g/mol, XLogP of 13.94, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-propan-2-ylsulfanylphenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-propan-2-ylsulfanylaniline;2,4,5-trichloropyrimidine is sourced from PubChem (CID 158274827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).