ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C22H21ClFN3O4 — CID 165153076

IUPACethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(c2ccccc2)c2cc(F)ccc2Cl)n(C)c(=O)c1OC
InChIInChI=1S/C22H21ClFN3O4/c1-4-31-21(29)18-19(30-3)20(28)27(2)22(26-18)25-17(13-8-6-5-7-9-13)15-12-14(24)10-11-16(15)23/h5-12,17H,4H2,1-3H3,(H,25,26)
InChIKeyCBLCKDNHHAJLBN-UHFFFAOYSA-N
MW445.88 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 165153076) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID165153076
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Nameethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(c2ccccc2)c2cc(F)ccc2Cl)n(C)c(=O)c1OC
InChIInChI=1S/C22H21ClFN3O4/c1-4-31-21(29)18-19(30-3)20(28)27(2)22(26-18)25-17(13-8-6-5-7-9-13)15-12-14(24)10-11-16(15)23/h5-12,17H,4H2,1-3H3,(H,25,26)
InChIKeyCBLCKDNHHAJLBN-UHFFFAOYSA-N
XLogP3.96
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 165153076) is ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(c2ccccc2)c2cc(F)ccc2Cl)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is CBLCKDNHHAJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-4-31-21(29)18-19(30-3)20(28)27(2)22(26-18)25-17(13-8-6-5-7-9-13)15-12-14(24)10-11-16(15)23/h5-12,17H,4H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 445.88 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 165153076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).