6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine

C20H22ClN5O2S — CID 158765440

IUPAC6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCCc2ccc(S(C)(=O)=O)nc2)nc(N)n1
InChIInChI=1S/C20H22ClN5O2S/c1-13-15(6-3-7-16(13)21)17-11-18(26-20(22)25-17)23-10-4-5-14-8-9-19(24-12-14)29(2,27)28/h3,6-9,11-12H,4-5,10H2,1-2H3,(H3,22,23,25,26)
InChIKeyHMSXXZDSZPFVEB-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.53
Rot. Bonds7

About 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine

6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine (PubChem CID 158765440) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
PubChem CID158765440
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCCc2ccc(S(C)(=O)=O)nc2)nc(N)n1
InChIInChI=1S/C20H22ClN5O2S/c1-13-15(6-3-7-16(13)21)17-11-18(26-20(22)25-17)23-10-4-5-14-8-9-19(24-12-14)29(2,27)28/h3,6-9,11-12H,4-5,10H2,1-2H3,(H3,22,23,25,26)
InChIKeyHMSXXZDSZPFVEB-UHFFFAOYSA-N
XLogP3.53
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Chloro-4-(((2-(methylamino)-6-(pyridin-2-yl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide
CID 91826086
1-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 145704694
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(3-pyridinyl)pyrimidine
CID 1471755
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(4-pyridinyl)pyrimidine
CID 1475402
5-(Benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
CID 1488342
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
2-N-methyl-4-N-[(4-methylsulfonylphenyl)methyl]-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 118716416
N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155515225
1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 155566570
5-chloro-6-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 44591369
5-((4-Ethyl-6-(4-(methylsulfonyl)phenyl)pyrimidin-5-yl)ethynyl)pyridin-2-amine
CID 58072685
5-((4-Methyl-6-(4-(methylsulfonyl)phenyl)pyrimidin-5-yl)ethynyl)pyridin-2-amine
CID 58073050

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine (CID 158765440) is 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(NCCCc2ccc(S(C)(=O)=O)nc2)nc(N)n1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?
The InChIKey is HMSXXZDSZPFVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-13-15(6-3-7-16(13)21)17-11-18(26-20(22)25-17)23-10-4-5-14-8-9-19(24-12-14)29(2,27)28/h3,6-9,11-12H,4-5,10H2,1-2H3,(H3,22,23,25,26).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine has a molecular weight of 431.95 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158765440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).