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

C21H25N5O2S — CID 11690097

IUPAC6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25N5O2S/c1-4-18-19(20(22)25-21(23)24-18)15-7-9-16(10-8-15)26(2)13-14-5-11-17(12-6-14)29(3,27)28/h5-12H,4,13H2,1-3H3,(H4,22,23,24,25)
InChIKeyWUAICMBTLZKROR-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.91
Rot. Bonds6

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

6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine (PubChem CID 11690097) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine
PubChem CID11690097
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25N5O2S/c1-4-18-19(20(22)25-21(23)24-18)15-7-9-16(10-8-15)26(2)13-14-5-11-17(12-6-14)29(3,27)28/h5-12H,4,13H2,1-3H3,(H4,22,23,24,25)
InChIKeyWUAICMBTLZKROR-UHFFFAOYSA-N
XLogP2.91
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Cra-1000
CID 9849313
(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
N-mesityl-6-methyl-3-tosylpyridin-2-amine
CID 11245983
2,4-Diaminopyrimidine derivative, 12a
CID 11430392
2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
2,4-Diaminopyrimidine derivative, 11c
CID 11538534
5-(4-{[3,5-Difluoro-4-(methylsulfonyl)benzyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11683469
2,4-Diaminopyrimidine-based antagonist, 7
CID 11846463
2,4-Diaminopyrimidine-based antagonist, 8a
CID 11846624
2,4-Diaminopyrimidine-based antagonist, 8b
CID 11846625
N-cyclohexyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9930803

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine (CID 11690097) is 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is WUAICMBTLZKROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-4-18-19(20(22)25-21(23)24-18)15-7-9-16(10-8-15)26(2)13-14-5-11-17(12-6-14)29(3,27)28/h5-12H,4,13H2,1-3H3,(H4,22,23,24,25).
What are the key properties of 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine?
6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 411.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[4-[methyl-[(4-methylsulfonylphenyl)methyl]amino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11690097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).