1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea

C11H9Cl2N5O — CID 59081759

IUPAC1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea
SMILESO=C(NNc1ccncn1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2N5O/c12-8-2-1-7(5-9(8)13)16-11(19)18-17-10-3-4-14-6-15-10/h1-6H,(H,14,15,17)(H2,16,18,19)
InChIKeyMIQOUIWPWATKBD-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.93
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea

1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea (PubChem CID 59081759) has the molecular formula C11H9Cl2N5O and a molecular weight of 298.13 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea
PubChem CID59081759
Molecular FormulaC11H9Cl2N5O
Molecular Weight298.13 g/mol
Exact Mass297.02
IUPAC Name1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea
SMILESO=C(NNc1ccncn1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2N5O/c12-8-2-1-7(5-9(8)13)16-11(19)18-17-10-3-4-14-6-15-10/h1-6H,(H,14,15,17)(H2,16,18,19)
InChIKeyMIQOUIWPWATKBD-UHFFFAOYSA-N
XLogP2.93
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroanilino)-3-(3,4-dichlorophenyl)urea
CID 27165302
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
CID 59708654
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide
CID 123515071
1-(3,4-dichlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 64531467
1-(2-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788337
1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea
CID 4198960
1-chloro-2-pyrimidin-4-ylhydrazine
CID 174607543

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea (CID 59081759) is 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea is O=C(NNc1ccncn1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea?
The InChIKey is MIQOUIWPWATKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N5O/c12-8-2-1-7(5-9(8)13)16-11(19)18-17-10-3-4-14-6-15-10/h1-6H,(H,14,15,17)(H2,16,18,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea?
1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea has a molecular weight of 298.13 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(pyrimidin-4-ylamino)urea is sourced from PubChem (CID 59081759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).