5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine

C14H18N4O2S — CID 80796060

IUPAC5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N4O2S/c1-3-12-13(15)17-9-18-14(12)16-8-10-4-6-11(7-5-10)21(2,19)20/h4-7,9H,3,8H2,1-2H3,(H3,15,16,17,18)
InChIKeyPGZZHFPJQHMCSJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.64
Rot. Bonds5

About 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine

5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 80796060) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID80796060
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N4O2S/c1-3-12-13(15)17-9-18-14(12)16-8-10-4-6-11(7-5-10)21(2,19)20/h4-7,9H,3,8H2,1-2H3,(H3,15,16,17,18)
InChIKeyPGZZHFPJQHMCSJ-UHFFFAOYSA-N
XLogP1.64
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
CID 80795260
5-ethyl-4-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine
CID 80831799
5-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80770928
5-ethyl-4-N-[(4-ethylphenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
CID 106900980
4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine
CID 80838008
N-[(4-fluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine
CID 119045565
N'-[5-amino-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19150282
5-ethyl-4-N-[(1-methylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 82875067
4-methyl-2-N-[(4-methylsulfonylphenyl)methyl]pyridine-2,5-diamine
CID 79175645
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
1-ethyl-4-methylsulfonylbenzene
CID 143759723
N-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
CID 47280586

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine (CID 80796060) is 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine is CCc1c(N)ncnc1NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is PGZZHFPJQHMCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-12-13(15)17-9-18-14(12)16-8-10-4-6-11(7-5-10)21(2,19)20/h4-7,9H,3,8H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine?
5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 306.39 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80796060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).