N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide

C13H15Cl2N5O4S2 — CID 21077436

IUPACN-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C13H15Cl2N5O4S2/c1-16-12-11(20(25(2,21)22)26(3,23)24)7-17-13(19-12)18-8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H2,16,17,18,19)
InChIKeyDUOKDRQUELAJOW-UHFFFAOYSA-N
MW440.33 g/mol
LogP2.29
Rot. Bonds6

About N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide

N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 21077436) has the molecular formula C13H15Cl2N5O4S2 and a molecular weight of 440.33 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID21077436
Molecular FormulaC13H15Cl2N5O4S2
Molecular Weight440.33 g/mol
Exact Mass438.99
IUPAC NameN-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C13H15Cl2N5O4S2/c1-16-12-11(20(25(2,21)22)26(3,23)24)7-17-13(19-12)18-8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H2,16,17,18,19)
InChIKeyDUOKDRQUELAJOW-UHFFFAOYSA-N
XLogP2.29
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide (CID 21077436) is N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide is CNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is DUOKDRQUELAJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N5O4S2/c1-16-12-11(20(25(2,21)22)26(3,23)24)7-17-13(19-12)18-8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H2,16,17,18,19).
What are the key properties of N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide?
N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 440.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 21077436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).