1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea

C20H23N5O2 — CID 59198275

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea
SMILESNc1ncc(C#Cc2cccc(NC(=O)NC[C@H]3CCCC[C@H]3O)c2)cn1
InChIInChI=1S/C20H23N5O2/c21-19-22-11-15(12-23-19)9-8-14-4-3-6-17(10-14)25-20(27)24-13-16-5-1-2-7-18(16)26/h3-4,6,10-12,16,18,26H,1-2,5,7,13H2,(H2,21,22,23)(H2,24,25,27)/t16-,18-/m1/s1
InChIKeyJDGGDTFMUOWSQX-SJLPKXTDSA-N
MW365.44 g/mol
LogP2.13
Rot. Bonds3

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea (PubChem CID 59198275) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea
PubChem CID59198275
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea
SMILESNc1ncc(C#Cc2cccc(NC(=O)NC[C@H]3CCCC[C@H]3O)c2)cn1
InChIInChI=1S/C20H23N5O2/c21-19-22-11-15(12-23-19)9-8-14-4-3-6-17(10-14)25-20(27)24-13-16-5-1-2-7-18(16)26/h3-4,6,10-12,16,18,26H,1-2,5,7,13H2,(H2,21,22,23)(H2,24,25,27)/t16-,18-/m1/s1
InChIKeyJDGGDTFMUOWSQX-SJLPKXTDSA-N
XLogP2.13
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea (CID 59198275) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea is Nc1ncc(C#Cc2cccc(NC(=O)NC[C@H]3CCCC[C@H]3O)c2)cn1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea?
The InChIKey is JDGGDTFMUOWSQX-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H23N5O2/c21-19-22-11-15(12-23-19)9-8-14-4-3-6-17(10-14)25-20(27)24-13-16-5-1-2-7-18(16)26/h3-4,6,10-12,16,18,26H,1-2,5,7,13H2,(H2,21,22,23)(H2,24,25,27)/t16-,18-/m1/s1.
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea has a molecular weight of 365.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea is sourced from PubChem (CID 59198275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).