1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea

C22H22N8O2 — CID 174548533

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea
SMILESNC(=O)N(Cc1cncnc1N1CCOCC1)c1cccc(C#Cc2cnc(N)nc2)c1
InChIInChI=1S/C22H22N8O2/c23-21-26-11-17(12-27-21)5-4-16-2-1-3-19(10-16)30(22(24)31)14-18-13-25-15-28-20(18)29-6-8-32-9-7-29/h1-3,10-13,15H,6-9,14H2,(H2,24,31)(H2,23,26,27)
InChIKeyNOMCCWVDYWPXBL-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.17
Rot. Bonds4

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea (PubChem CID 174548533) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea
PubChem CID174548533
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea
SMILESNC(=O)N(Cc1cncnc1N1CCOCC1)c1cccc(C#Cc2cnc(N)nc2)c1
InChIInChI=1S/C22H22N8O2/c23-21-26-11-17(12-27-21)5-4-16-2-1-3-19(10-16)30(22(24)31)14-18-13-25-15-28-20(18)29-6-8-32-9-7-29/h1-3,10-13,15H,6-9,14H2,(H2,24,31)(H2,23,26,27)
InChIKeyNOMCCWVDYWPXBL-UHFFFAOYSA-N
XLogP1.17
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea with MolForge

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Related Compounds

(4-morpholin-4-ylpyrimidin-5-yl)methanamine
CID 68698921
4-[5-(2-phenylethyl)pyrimidin-4-yl]morpholine;hydrochloride
CID 70170771
3-(4-morpholin-4-ylpyrimidin-5-yl)propan-1-amine
CID 83890770
1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 174496807
4,6-dimorpholin-4-ylpyrimidin-5-amine
CID 19137612
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
4-morpholin-4-ylpyrimidine-5-carboximidamide
CID 83883158
N-ethyl-N-(3-methylphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360307
4-[5-(1,3-benzodioxol-2-yl)pyrimidin-4-yl]morpholine
CID 173140984
chloromethyl-[3-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)phenyl]carbamic acid
CID 86710197
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 58073676
3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 59829345

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea (CID 174548533) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea is NC(=O)N(Cc1cncnc1N1CCOCC1)c1cccc(C#Cc2cnc(N)nc2)c1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea?
The InChIKey is NOMCCWVDYWPXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c23-21-26-11-17(12-27-21)5-4-16-2-1-3-19(10-16)30(22(24)31)14-18-13-25-15-28-20(18)29-6-8-32-9-7-29/h1-3,10-13,15H,6-9,14H2,(H2,24,31)(H2,23,26,27).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea has a molecular weight of 430.47 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[(4-morpholin-4-ylpyrimidin-5-yl)methyl]urea is sourced from PubChem (CID 174548533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).