4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine

C21H26N6O3S — CID 160542017

IUPAC4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine
SMILESCCc1cnc(NCc2cc(Oc3ccc(CCCS(C)(=O)=O)cc3)nc(N)n2)nc1
InChIInChI=1S/C21H26N6O3S/c1-3-15-12-23-21(24-13-15)25-14-17-11-19(27-20(22)26-17)30-18-8-6-16(7-9-18)5-4-10-31(2,28)29/h6-9,11-13H,3-5,10,14H2,1-2H3,(H2,22,26,27)(H,23,24,25)
InChIKeyQWXGFAXWGNXDOM-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.79
Rot. Bonds10

About 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine

4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine (PubChem CID 160542017) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine
PubChem CID160542017
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine
SMILESCCc1cnc(NCc2cc(Oc3ccc(CCCS(C)(=O)=O)cc3)nc(N)n2)nc1
InChIInChI=1S/C21H26N6O3S/c1-3-15-12-23-21(24-13-15)25-14-17-11-19(27-20(22)26-17)30-18-8-6-16(7-9-18)5-4-10-31(2,28)29/h6-9,11-13H,3-5,10,14H2,1-2H3,(H2,22,26,27)(H,23,24,25)
InChIKeyQWXGFAXWGNXDOM-UHFFFAOYSA-N
XLogP2.79
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid
CID 134586811
2-[[2-amino-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]-5-ethylpyrimidine
CID 134586891
[4-[[6-amino-4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 134586846
N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide
CID 134586788
5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine
CID 134586957
N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 134586875
6-(4-butylphenoxy)-4-N-ethylpyrimidine-2,4-diamine
CID 115493746
1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide
CID 134586844
[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
CID 144849089
6-(4-ethylphenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80864272
N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide
CID 134586759
[4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol
CID 146590158

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine?
The IUPAC name of 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine (CID 160542017) is 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine is CCc1cnc(NCc2cc(Oc3ccc(CCCS(C)(=O)=O)cc3)nc(N)n2)nc1.
What is the InChIKey of 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine?
The InChIKey is QWXGFAXWGNXDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-3-15-12-23-21(24-13-15)25-14-17-11-19(27-20(22)26-17)30-18-8-6-16(7-9-18)5-4-10-31(2,28)29/h6-9,11-13H,3-5,10,14H2,1-2H3,(H2,22,26,27)(H,23,24,25).
What are the key properties of 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine?
4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine has a molecular weight of 442.55 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 160542017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).