6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

C14H14ClFN2O3 — CID 114841229

IUPAC6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(=O)[nH]c(Cl)c(C(C)C)c2=O)ccc1F
InChIInChI=1S/C14H14ClFN2O3/c1-7(2)11-12(15)17-14(20)18(13(11)19)8-4-5-9(16)10(6-8)21-3/h4-7H,1-3H3,(H,17,20)
InChIKeyOMGSOHPRTMSEPA-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.45
Rot. Bonds3

About 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 114841229) has the molecular formula C14H14ClFN2O3 and a molecular weight of 312.73 g/mol. Its IUPAC name is 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID114841229
Molecular FormulaC14H14ClFN2O3
Molecular Weight312.73 g/mol
Exact Mass312.07
IUPAC Name6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(=O)[nH]c(Cl)c(C(C)C)c2=O)ccc1F
InChIInChI=1S/C14H14ClFN2O3/c1-7(2)11-12(15)17-14(20)18(13(11)19)8-4-5-9(16)10(6-8)21-3/h4-7H,1-3H3,(H,17,20)
InChIKeyOMGSOHPRTMSEPA-UHFFFAOYSA-N
XLogP2.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (CID 114841229) is 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is COc1cc(-n2c(=O)[nH]c(Cl)c(C(C)C)c2=O)ccc1F.
What is the InChIKey of 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is OMGSOHPRTMSEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O3/c1-7(2)11-12(15)17-14(20)18(13(11)19)8-4-5-9(16)10(6-8)21-3/h4-7H,1-3H3,(H,17,20).
What are the key properties of 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 312.73 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 114841229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).