6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine

C20H23N5O2S — CID 11538534

IUPAC6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(CNc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H23N5O2S/c1-3-17-18(19(21)25-20(22)24-17)14-6-4-13(5-7-14)12-23-15-8-10-16(11-9-15)28(2,26)27/h4-11,23H,3,12H2,1-2H3,(H4,21,22,24,25)
InChIKeyNREVZZLRLIFPFR-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.89
Rot. Bonds6

About 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine

6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 11538534) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine
PubChem CID11538534
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(CNc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H23N5O2S/c1-3-17-18(19(21)25-20(22)24-17)14-6-4-13(5-7-14)12-23-15-8-10-16(11-9-15)28(2,26)27/h4-11,23H,3,12H2,1-2H3,(H4,21,22,24,25)
InChIKeyNREVZZLRLIFPFR-UHFFFAOYSA-N
XLogP2.89
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 16750059
(3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16058650
2,4-Diaminopyrimidine derivative, 12a
CID 11430392
2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
5-(4-{[3,5-Difluoro-4-(methylsulfonyl)benzyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11683469
2,4-Diaminopyrimidine derivative, 13
CID 11690097
N-cyclohexyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9930803
N-benzyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9931215
N-(4-fluorobenzyl)-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 10180742
Folaprim
CID 65405
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
2,4-Diaminopyrimidine derivative, 12b
CID 11605333

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine (CID 11538534) is 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(CNc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is NREVZZLRLIFPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-17-18(19(21)25-20(22)24-17)14-6-4-13(5-7-14)12-23-15-8-10-16(11-9-15)28(2,26)27/h4-11,23H,3,12H2,1-2H3,(H4,21,22,24,25).
What are the key properties of 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine?
6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 397.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[4-[(4-methylsulfonylanilino)methyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11538534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).