[4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate

C18H15ClFN5O2 — CID 87196888

IUPAC[4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate
SMILESNC(=O)Oc1cc(CCc2cccc(Nc3nc(Cl)ncc3F)c2)ccn1
InChIInChI=1S/C18H15ClFN5O2/c19-17-23-10-14(20)16(25-17)24-13-3-1-2-11(8-13)4-5-12-6-7-22-15(9-12)27-18(21)26/h1-3,6-10H,4-5H2,(H2,21,26)(H,23,24,25)
InChIKeyRZWJXODFICPLIP-UHFFFAOYSA-N
MW387.80 g/mol
LogP3.65
Rot. Bonds6

About [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate

[4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate (PubChem CID 87196888) has the molecular formula C18H15ClFN5O2 and a molecular weight of 387.80 g/mol. Its IUPAC name is [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate.

Molecular Properties

Compound Name[4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate
PubChem CID87196888
Molecular FormulaC18H15ClFN5O2
Molecular Weight387.80 g/mol
Exact Mass387.09
IUPAC Name[4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate
SMILESNC(=O)Oc1cc(CCc2cccc(Nc3nc(Cl)ncc3F)c2)ccn1
InChIInChI=1S/C18H15ClFN5O2/c19-17-23-10-14(20)16(25-17)24-13-3-1-2-11(8-13)4-5-12-6-7-22-15(9-12)27-18(21)26/h1-3,6-10H,4-5H2,(H2,21,26)(H,23,24,25)
InChIKeyRZWJXODFICPLIP-UHFFFAOYSA-N
XLogP3.65
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid
CID 87189179
2-chloro-N-(3-ethylphenyl)-5-fluoropyrimidin-4-amine
CID 79080610
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
CID 22061034
2-chloro-5-fluoro-N-naphthalen-2-ylpyrimidin-4-amine
CID 79081850
[3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid
CID 87189302
4-N-(3-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 80761188
4-N-(3-ethylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 80762166
5-fluoro-4-N-[3-(methoxymethyl)phenyl]pyrimidine-2,4-diamine
CID 80802102
methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate
CID 175245077
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
CID 83203927
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
2-chloro-5-fluoro-N-(3-fluoro-4-methylphenyl)pyrimidin-4-amine
CID 79080415

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate?
The IUPAC name of [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate (CID 87196888) is [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate.
What is the SMILES notation for [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate?
The canonical SMILES for [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate is NC(=O)Oc1cc(CCc2cccc(Nc3nc(Cl)ncc3F)c2)ccn1.
What is the InChIKey of [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate?
The InChIKey is RZWJXODFICPLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O2/c19-17-23-10-14(20)16(25-17)24-13-3-1-2-11(8-13)4-5-12-6-7-22-15(9-12)27-18(21)26/h1-3,6-10H,4-5H2,(H2,21,26)(H,23,24,25).
What are the key properties of [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate?
[4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate has a molecular weight of 387.80 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-2-pyridinyl] carbamate is sourced from PubChem (CID 87196888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).