3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid

C16H18ClN5O4 — CID 18449142

IUPAC3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
SMILESCc1cnc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)O)cn1
InChIInChI=1S/C16H18ClN5O4/c1-10-8-20-14(9-19-10)22-15(23)21-12-7-11(17)3-4-13(12)26-6-2-5-18-16(24)25/h3-4,7-9,18H,2,5-6H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyWDUIZKAPWMESOR-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.12
Rot. Bonds7

About 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid

3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid (PubChem CID 18449142) has the molecular formula C16H18ClN5O4 and a molecular weight of 379.80 g/mol. Its IUPAC name is 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid.

Molecular Properties

Compound Name3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
PubChem CID18449142
Molecular FormulaC16H18ClN5O4
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC Name3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
SMILESCc1cnc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)O)cn1
InChIInChI=1S/C16H18ClN5O4/c1-10-8-20-14(9-19-10)22-15(23)21-12-7-11(17)3-4-13(12)26-6-2-5-18-16(24)25/h3-4,7-9,18H,2,5-6H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyWDUIZKAPWMESOR-UHFFFAOYSA-N
XLogP3.12
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.12
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

1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 18449131
2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide
CID 11477867
1-(5-aminopyrazin-2-yl)-3-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]urea
CID 71150832
1-[5-chloro-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956017
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea
CID 143085113
3-(2-amino-4-chlorophenoxy)propylcarbamic acid
CID 18449141
1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea
CID 91023777
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea
CID 90794938
3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076804
1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 142167522
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea
CID 11409406
2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide
CID 143085126

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid?
The IUPAC name of 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid (CID 18449142) is 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid.
What is the SMILES notation for 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid?
The canonical SMILES for 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid is Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)O)cn1.
What is the InChIKey of 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid?
The InChIKey is WDUIZKAPWMESOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O4/c1-10-8-20-14(9-19-10)22-15(23)21-12-7-11(17)3-4-13(12)26-6-2-5-18-16(24)25/h3-4,7-9,18H,2,5-6H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid?
3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid has a molecular weight of 379.80 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid is sourced from PubChem (CID 18449142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).