1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

C17H22ClN5O2 — CID 18449131

IUPAC1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1cnc(NC(=O)Nc2cc(Cl)ccc2OCCCN(C)C)cn1
InChIInChI=1S/C17H22ClN5O2/c1-12-10-20-16(11-19-12)22-17(24)21-14-9-13(18)5-6-15(14)25-8-4-7-23(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,20,21,22,24)
InChIKeyQIVQAAYSJDPEPN-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.41
Rot. Bonds7

About 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 18449131) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
PubChem CID18449131
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1cnc(NC(=O)Nc2cc(Cl)ccc2OCCCN(C)C)cn1
InChIInChI=1S/C17H22ClN5O2/c1-12-10-20-16(11-19-12)22-17(24)21-14-9-13(18)5-6-15(14)25-8-4-7-23(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,20,21,22,24)
InChIKeyQIVQAAYSJDPEPN-UHFFFAOYSA-N
XLogP3.41
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-aminopyrazin-2-yl)-3-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]urea
CID 71150832
3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
CID 18449142
2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide
CID 11477867
3-[3-(dimethylamino)propoxy]-N-methylidene-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide
CID 142167508
1-[6-[2-(dimethylamino)ethoxy]-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(5-methylpyrazin-2-yl)urea
CID 11516288
1-[5-chloro-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956017
1-[2-[3-(dimethylamino)propoxy]phenyl]-3-pyrazin-2-ylurea
CID 58842168
1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 142167522
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
1-(5-chloro-2-methoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)urea
CID 971831
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea
CID 143085113
1-[5-bromo-4-methyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 69071396

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (CID 18449131) is 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCCCN(C)C)cn1.
What is the InChIKey of 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The InChIKey is QIVQAAYSJDPEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2/c1-12-10-20-16(11-19-12)22-17(24)21-14-9-13(18)5-6-15(14)25-8-4-7-23(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,20,21,22,24).
What are the key properties of 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 363.85 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 18449131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).