2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid

C21H24N6O3 — CID 134586811

IUPAC2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid
SMILESCCc1cnc(NCc2cc(Oc3ccc(CCNC(=O)O)cc3)nc(C)n2)nc1
InChIInChI=1S/C21H24N6O3/c1-3-15-11-23-20(24-12-15)25-13-17-10-19(27-14(2)26-17)30-18-6-4-16(5-7-18)8-9-22-21(28)29/h4-7,10-12,22H,3,8-9,13H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyGFBGMMYZXXJUPG-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.35
Rot. Bonds9

About 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid

2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid (PubChem CID 134586811) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid
PubChem CID134586811
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid
SMILESCCc1cnc(NCc2cc(Oc3ccc(CCNC(=O)O)cc3)nc(C)n2)nc1
InChIInChI=1S/C21H24N6O3/c1-3-15-11-23-20(24-12-15)25-13-17-10-19(27-14(2)26-17)30-18-6-4-16(5-7-18)8-9-22-21(28)29/h4-7,10-12,22H,3,8-9,13H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyGFBGMMYZXXJUPG-UHFFFAOYSA-N
XLogP3.35
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide
CID 134586788
4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine
CID 160542017
[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
CID 144849089
2-[[2-amino-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]-5-ethylpyrimidine
CID 134586891
5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine
CID 134586957
tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate
CID 134604621
ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate
CID 118344926
1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide
CID 134586844
2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylcarbamic acid
CID 135240470
[4-[2-methyl-6-(propylamino)pyrimidin-4-yl]oxyphenyl]methanol
CID 80871747
2-(2-methoxyethylamino)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109251519
[4-(6-ethoxy-2-methylpyrimidin-4-yl)oxyphenyl]methanamine
CID 106485715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid?
The IUPAC name of 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid (CID 134586811) is 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid is CCc1cnc(NCc2cc(Oc3ccc(CCNC(=O)O)cc3)nc(C)n2)nc1.
What is the InChIKey of 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid?
The InChIKey is GFBGMMYZXXJUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-3-15-11-23-20(24-12-15)25-13-17-10-19(27-14(2)26-17)30-18-6-4-16(5-7-18)8-9-22-21(28)29/h4-7,10-12,22H,3,8-9,13H2,1-2H3,(H,28,29)(H,23,24,25).
What are the key properties of 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid?
2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid has a molecular weight of 408.46 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid is sourced from PubChem (CID 134586811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).