2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile

C13H13N5O3S — CID 169397066

IUPAC2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)nc(N)c2C#N)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H13N5O3S/c1-21-7-3-4-8(10(5-7)22(2,19)20)11-9(6-14)12(15)18-13(16)17-11/h3-5H,1-2H3,(H4,15,16,17,18)
InChIKeyJCEJRASCEFJNPM-UHFFFAOYSA-N
MW319.35 g/mol
LogP0.59
Rot. Bonds3

About 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169397066) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile
PubChem CID169397066
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)nc(N)c2C#N)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H13N5O3S/c1-21-7-3-4-8(10(5-7)22(2,19)20)11-9(6-14)12(15)18-13(16)17-11/h3-5H,1-2H3,(H4,15,16,17,18)
InChIKeyJCEJRASCEFJNPM-UHFFFAOYSA-N
XLogP0.59
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
CID 169396019
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208
2,4-diamino-6-[2-[(3-methoxyphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397344
2,4-diamino-6-(2-chloro-4-hydroxy-3-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398514
2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398825
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396368
2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169398857

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile (CID 169397066) is 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N)nc(N)c2C#N)c(S(C)(=O)=O)c1.
What is the InChIKey of 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is JCEJRASCEFJNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-21-7-3-4-8(10(5-7)22(2,19)20)11-9(6-14)12(15)18-13(16)17-11/h3-5H,1-2H3,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 319.35 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).