[(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid

C14H14FN5O3 — CID 141346028

IUPAC[(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)Nc1ccc(F)cc1Nc1ncccn1
InChIInChI=1S/C14H14FN5O3/c1-8(18-14(22)23)12(21)19-10-4-3-9(15)7-11(10)20-13-16-5-2-6-17-13/h2-8,18H,1H3,(H,19,21)(H,22,23)(H,16,17,20)/t8-/m0/s1
InChIKeyJCUBCMXKLRDNQG-QMMMGPOBSA-N
MW319.30 g/mol
LogP1.95
Rot. Bonds5

About [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 141346028) has the molecular formula C14H14FN5O3 and a molecular weight of 319.30 g/mol. Its IUPAC name is [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
PubChem CID141346028
Molecular FormulaC14H14FN5O3
Molecular Weight319.30 g/mol
Exact Mass319.11
IUPAC Name[(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)Nc1ccc(F)cc1Nc1ncccn1
InChIInChI=1S/C14H14FN5O3/c1-8(18-14(22)23)12(21)19-10-4-3-9(15)7-11(10)20-13-16-5-2-6-17-13/h2-8,18H,1H3,(H,19,21)(H,22,23)(H,16,17,20)/t8-/m0/s1
InChIKeyJCUBCMXKLRDNQG-QMMMGPOBSA-N
XLogP1.95
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid (CID 141346028) is [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)Nc1ccc(F)cc1Nc1ncccn1.
What is the InChIKey of [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is JCUBCMXKLRDNQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14FN5O3/c1-8(18-14(22)23)12(21)19-10-4-3-9(15)7-11(10)20-13-16-5-2-6-17-13/h2-8,18H,1H3,(H,19,21)(H,22,23)(H,16,17,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 319.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 141346028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).