naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate

C27H22Cl2FN3O4 — CID 146267452

IUPACnaphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3cccc4ccccc34)c(Cl)c(N3CCOCC3)n2)c1F
InChIInChI=1S/C27H22Cl2FN3O4/c1-35-24-20(28)10-9-19(22(24)30)25-31-23(21(29)26(32-25)33-11-13-36-14-12-33)27(34)37-15-17-7-4-6-16-5-2-3-8-18(16)17/h2-10H,11-15H2,1H3
InChIKeyDKQJKSVAUSVZRH-UHFFFAOYSA-N
MW542.39 g/mol
LogP5.94
Rot. Bonds6

About naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate

naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate (PubChem CID 146267452) has the molecular formula C27H22Cl2FN3O4 and a molecular weight of 542.39 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate
PubChem CID146267452
Molecular FormulaC27H22Cl2FN3O4
Molecular Weight542.39 g/mol
Exact Mass541.10
IUPAC Namenaphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3cccc4ccccc34)c(Cl)c(N3CCOCC3)n2)c1F
InChIInChI=1S/C27H22Cl2FN3O4/c1-35-24-20(28)10-9-19(22(24)30)25-31-23(21(29)26(32-25)33-11-13-36-14-12-33)27(34)37-15-17-7-4-6-16-5-2-3-8-18(16)17/h2-10H,11-15H2,1H3
InChIKeyDKQJKSVAUSVZRH-UHFFFAOYSA-N
XLogP5.94
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate (CID 146267452) is naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate is COc1c(Cl)ccc(-c2nc(C(=O)OCc3cccc4ccccc34)c(Cl)c(N3CCOCC3)n2)c1F.
What is the InChIKey of naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate?
The InChIKey is DKQJKSVAUSVZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FN3O4/c1-35-24-20(28)10-9-19(22(24)30)25-31-23(21(29)26(32-25)33-11-13-36-14-12-33)27(34)37-15-17-7-4-6-16-5-2-3-8-18(16)17/h2-10H,11-15H2,1H3.
What are the key properties of naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate?
naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate has a molecular weight of 542.39 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 146267452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).