1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea

C22H22N6O — CID 174534522

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea
SMILESNC(=O)N(CCNCc1ccccc1)c1cccc(C#Cc2cnc(N)nc2)c1
InChIInChI=1S/C22H22N6O/c23-21-26-15-19(16-27-21)10-9-17-7-4-8-20(13-17)28(22(24)29)12-11-25-14-18-5-2-1-3-6-18/h1-8,13,15-16,25H,11-12,14H2,(H2,24,29)(H2,23,26,27)
InChIKeyVVOIDOXKARDOOF-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.13
Rot. Bonds6

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea (PubChem CID 174534522) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea
PubChem CID174534522
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea
SMILESNC(=O)N(CCNCc1ccccc1)c1cccc(C#Cc2cnc(N)nc2)c1
InChIInChI=1S/C22H22N6O/c23-21-26-15-19(16-27-21)10-9-17-7-4-8-20(13-17)28(22(24)29)12-11-25-14-18-5-2-1-3-6-18/h1-8,13,15-16,25H,11-12,14H2,(H2,24,29)(H2,23,26,27)
InChIKeyVVOIDOXKARDOOF-UHFFFAOYSA-N
XLogP2.13
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-1-[2-(benzylamino)ethyl]urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea (CID 174534522) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea is NC(=O)N(CCNCc1ccccc1)c1cccc(C#Cc2cnc(N)nc2)c1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea?
The InChIKey is VVOIDOXKARDOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c23-21-26-15-19(16-27-21)10-9-17-7-4-8-20(13-17)28(22(24)29)12-11-25-14-18-5-2-1-3-6-18/h1-8,13,15-16,25H,11-12,14H2,(H2,24,29)(H2,23,26,27).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea has a molecular weight of 386.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 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]-1-[2-(benzylamino)ethyl]urea is sourced from PubChem (CID 174534522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).