1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea

C20H21ClN8O2 — CID 2865400

IUPAC1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea
SMILESO=C(NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN8O2/c21-14-6-8-16(9-7-14)23-20(30)28-27-18-24-17(22-15-4-2-1-3-5-15)25-19(26-18)29-10-12-31-13-11-29/h1-9H,10-13H2,(H2,23,28,30)(H2,22,24,25,26,27)
InChIKeyPGQDEXFPYGDLEK-UHFFFAOYSA-N
MW440.90 g/mol
LogP3.25
Rot. Bonds6

About 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea

1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea (PubChem CID 2865400) has the molecular formula C20H21ClN8O2 and a molecular weight of 440.90 g/mol. Its IUPAC name is 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea
PubChem CID2865400
Molecular FormulaC20H21ClN8O2
Molecular Weight440.90 g/mol
Exact Mass440.15
IUPAC Name1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea
SMILESO=C(NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN8O2/c21-14-6-8-16(9-7-14)23-20(30)28-27-18-24-17(22-15-4-2-1-3-5-15)25-19(26-18)29-10-12-31-13-11-29/h1-9H,10-13H2,(H2,23,28,30)(H2,22,24,25,26,27)
InChIKeyPGQDEXFPYGDLEK-UHFFFAOYSA-N
XLogP3.25
TPSA116.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea (CID 2865400) is 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea is O=C(NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea?
The InChIKey is PGQDEXFPYGDLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O2/c21-14-6-8-16(9-7-14)23-20(30)28-27-18-24-17(22-15-4-2-1-3-5-15)25-19(26-18)29-10-12-31-13-11-29/h1-9H,10-13H2,(H2,23,28,30)(H2,22,24,25,26,27).
What are the key properties of 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea?
1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea has a molecular weight of 440.90 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 2865400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).