5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C21H22ClN5O2S2 — CID 134152524

IUPAC5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCSc1ccc(/C=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1
InChIInChI=1S/C21H22ClN5O2S2/c1-14(2)31(28,29)19-7-5-4-6-18(19)25-20-17(22)13-23-21(26-20)27-24-12-15-8-10-16(30-3)11-9-15/h4-14H,1-3H3,(H2,23,25,26,27)/b24-12+
InChIKeyNOEDLMHFTVTVAY-WYMPLXKRSA-N
MW476.03 g/mol
LogP5.22
Rot. Bonds8

About 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134152524) has the molecular formula C21H22ClN5O2S2 and a molecular weight of 476.03 g/mol. Its IUPAC name is 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134152524
Molecular FormulaC21H22ClN5O2S2
Molecular Weight476.03 g/mol
Exact Mass475.09
IUPAC Name5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCSc1ccc(/C=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1
InChIInChI=1S/C21H22ClN5O2S2/c1-14(2)31(28,29)19-7-5-4-6-18(19)25-20-17(22)13-23-21(26-20)27-24-12-15-8-10-16(30-3)11-9-15/h4-14H,1-3H3,(H2,23,25,26,27)/b24-12+
InChIKeyNOEDLMHFTVTVAY-WYMPLXKRSA-N
XLogP5.22
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.03
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134152524) is 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CSc1ccc(/C=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1.
What is the InChIKey of 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NOEDLMHFTVTVAY-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22ClN5O2S2/c1-14(2)31(28,29)19-7-5-4-6-18(19)25-20-17(22)13-23-21(26-20)27-24-12-15-8-10-16(30-3)11-9-15/h4-14H,1-3H3,(H2,23,25,26,27)/b24-12+.
What are the key properties of 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 476.03 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134152524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).