1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

C15H18FN5O2 — CID 94179653

IUPAC1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ncccn1)NC[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H18FN5O2/c16-12-4-2-11(3-5-12)13(22)10-21-15(23)20-9-8-19-14-17-6-1-7-18-14/h1-7,13,22H,8-10H2,(H,17,18,19)(H2,20,21,23)/t13-/m1/s1
InChIKeyNCQLGMQOYSIQJC-CYBMUJFWSA-N
MW319.34 g/mol
LogP1.06
Rot. Bonds7

About 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (PubChem CID 94179653) has the molecular formula C15H18FN5O2 and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
PubChem CID94179653
Molecular FormulaC15H18FN5O2
Molecular Weight319.34 g/mol
Exact Mass319.14
IUPAC Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ncccn1)NC[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H18FN5O2/c16-12-4-2-11(3-5-12)13(22)10-21-15(23)20-9-8-19-14-17-6-1-7-18-14/h1-7,13,22H,8-10H2,(H,17,18,19)(H2,20,21,23)/t13-/m1/s1
InChIKeyNCQLGMQOYSIQJC-CYBMUJFWSA-N
XLogP1.06
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-2-hydroxyethyl]pyridine-2-carboxamide
CID 86980947
1-[2-(2-ethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110929828
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481816
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 47066717
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
CID 110893329
1-(2,6-difluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110890491
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111482920
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 110895643
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94181927
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 110921864
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111108369
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methylbutan-2-yl)urea
CID 110893315

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (CID 94179653) is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is O=C(NCCNc1ncccn1)NC[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The InChIKey is NCQLGMQOYSIQJC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18FN5O2/c16-12-4-2-11(3-5-12)13(22)10-21-15(23)20-9-8-19-14-17-6-1-7-18-14/h1-7,13,22H,8-10H2,(H,17,18,19)(H2,20,21,23)/t13-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea has a molecular weight of 319.34 g/mol, XLogP of 1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is sourced from PubChem (CID 94179653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).