ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate

C13H12ClFN4O2 — CID 155161968

IUPACethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Nc2ncc(Cl)cn2)c(F)c1
InChIInChI=1S/C13H12ClFN4O2/c1-2-21-13(20)18-9-3-4-11(10(15)5-9)19-12-16-6-8(14)7-17-12/h3-7H,2H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyHVVGYYZOLFFRFU-UHFFFAOYSA-N
MW310.72 g/mol
LogP3.58
Rot. Bonds4

About ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate

ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate (PubChem CID 155161968) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate
PubChem CID155161968
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Nameethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Nc2ncc(Cl)cn2)c(F)c1
InChIInChI=1S/C13H12ClFN4O2/c1-2-21-13(20)18-9-3-4-11(10(15)5-9)19-12-16-6-8(14)7-17-12/h3-7H,2H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyHVVGYYZOLFFRFU-UHFFFAOYSA-N
XLogP3.58
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl N-[5-(3,5-dichloroanilino)-2-pyridinyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate?
The IUPAC name of ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate (CID 155161968) is ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate is CCOC(=O)Nc1ccc(Nc2ncc(Cl)cn2)c(F)c1.
What is the InChIKey of ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate?
The InChIKey is HVVGYYZOLFFRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c1-2-21-13(20)18-9-3-4-11(10(15)5-9)19-12-16-6-8(14)7-17-12/h3-7H,2H2,1H3,(H,18,20)(H,16,17,19).
What are the key properties of ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate?
ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate has a molecular weight of 310.72 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate is sourced from PubChem (CID 155161968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).