5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine

C21H21ClN2O4 — CID 163322285

IUPAC5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESCCOc1ccc(-c2cncnc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-5-28-17-7-6-13(8-16(17)22)15-11-23-12-24-20(15)14-9-18(25-2)21(27-4)19(10-14)26-3/h6-12H,5H2,1-4H3
InChIKeyPMXUZPJQMLRIPX-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.89
Rot. Bonds7

About 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine

5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine (PubChem CID 163322285) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
PubChem CID163322285
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESCCOc1ccc(-c2cncnc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-5-28-17-7-6-13(8-16(17)22)15-11-23-12-24-20(15)14-9-18(25-2)21(27-4)19(10-14)26-3/h6-12H,5H2,1-4H3
InChIKeyPMXUZPJQMLRIPX-UHFFFAOYSA-N
XLogP4.89
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-Chlorophenyl)pyrimidin-4-yl]-5-methoxyphenol
CID 1996860
2-[5-(3,4-Dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol
CID 4895475
2-[2-Amino-5-(4-chlorophenyl)pyrimidin-4-yl]-5-ethoxyphenol
CID 2000582
2-[2-Amino-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-methoxyphenol
CID 4896012
2-(5-(3,4-Dimethoxyphenyl)pyrimidin-4-yl)-5-methoxyphenol
CID 4971528
5,17,18,19-Tetramethoxy-9,11-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-10-amine
CID 162660956
Ethyl [2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]phenyl] carbonate
CID 168269560
5-(4-Ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 168270264
5-(3-Chloro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 168274820
5-(3-Fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 168282987
2-Methoxy-5-[4-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]phenol
CID 168284863
5-(4-Bromophenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 168291691

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine (CID 163322285) is 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The canonical SMILES for 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine is CCOc1ccc(-c2cncnc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The InChIKey is PMXUZPJQMLRIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-5-28-17-7-6-13(8-16(17)22)15-11-23-12-24-20(15)14-9-18(25-2)21(27-4)19(10-14)26-3/h6-12H,5H2,1-4H3.
What are the key properties of 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine?
5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine has a molecular weight of 400.86 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine is sourced from PubChem (CID 163322285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).