ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate

C25H25FN4O4 — CID 10073128

IUPACethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1
InChIInChI=1S/C25H25FN4O4/c1-3-34-23(31)11-17-4-6-18(7-5-17)13-27-24(32)21-12-22(30-15-29-21)25(33)28-14-19-8-9-20(26)16(2)10-19/h4-10,12,15H,3,11,13-14H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyQCXUQOWWQDUGJB-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.89
Rot. Bonds9

About ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate

ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate (PubChem CID 10073128) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate
PubChem CID10073128
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Nameethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1
InChIInChI=1S/C25H25FN4O4/c1-3-34-23(31)11-17-4-6-18(7-5-17)13-27-24(32)21-12-22(30-15-29-21)25(33)28-14-19-8-9-20(26)16(2)10-19/h4-10,12,15H,3,11,13-14H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyQCXUQOWWQDUGJB-UHFFFAOYSA-N
XLogP2.89
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate (CID 10073128) is ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate is CCOC(=O)Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1.
What is the InChIKey of ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate?
The InChIKey is QCXUQOWWQDUGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-3-34-23(31)11-17-4-6-18(7-5-17)13-27-24(32)21-12-22(30-15-29-21)25(33)28-14-19-8-9-20(26)16(2)10-19/h4-10,12,15H,3,11,13-14H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate?
ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate has a molecular weight of 464.50 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 10073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).