5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C25H32ClN5O3S — CID 134449970

IUPAC5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H32ClN5O3S/c1-16(2)35(32,33)23-10-8-7-9-20(23)28-24-19(26)15-27-25(30-24)29-21-13-17(3)18(11-12-31(4)5)14-22(21)34-6/h7-10,13-16H,11-12H2,1-6H3,(H2,27,28,29,30)
InChIKeyNVHYFDRMQSUXBA-UHFFFAOYSA-N
MW518.08 g/mol
LogP5.22
Rot. Bonds10

About 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134449970) has the molecular formula C25H32ClN5O3S and a molecular weight of 518.08 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134449970
Molecular FormulaC25H32ClN5O3S
Molecular Weight518.08 g/mol
Exact Mass517.19
IUPAC Name5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H32ClN5O3S/c1-16(2)35(32,33)23-10-8-7-9-20(23)28-24-19(26)15-27-25(30-24)29-21-13-17(3)18(11-12-31(4)5)14-22(21)34-6/h7-10,13-16H,11-12H2,1-6H3,(H2,27,28,29,30)
InChIKeyNVHYFDRMQSUXBA-UHFFFAOYSA-N
XLogP5.22
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134449970) is 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NVHYFDRMQSUXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3S/c1-16(2)35(32,33)23-10-8-7-9-20(23)28-24-19(26)15-27-25(30-24)29-21-13-17(3)18(11-12-31(4)5)14-22(21)34-6/h7-10,13-16H,11-12H2,1-6H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 518.08 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[2-(dimethylamino)ethyl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134449970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).