1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea

C14H14ClFN6O — CID 135293249

IUPAC1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
SMILES[H]/N=C(\N)c1cnc(NC(=O)NCc2ccc(F)c(Cl)c2)cc1N
InChIInChI=1S/C14H14ClFN6O/c15-9-3-7(1-2-10(9)16)5-21-14(23)22-12-4-11(17)8(6-20-12)13(18)19/h1-4,6H,5H2,(H3,18,19)(H4,17,20,21,22,23)
InChIKeyLPONARAZKMGXHE-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.06
Rot. Bonds4

About 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea

1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea (PubChem CID 135293249) has the molecular formula C14H14ClFN6O and a molecular weight of 336.76 g/mol. Its IUPAC name is 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
PubChem CID135293249
Molecular FormulaC14H14ClFN6O
Molecular Weight336.76 g/mol
Exact Mass336.09
IUPAC Name1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
SMILES[H]/N=C(\N)c1cnc(NC(=O)NCc2ccc(F)c(Cl)c2)cc1N
InChIInChI=1S/C14H14ClFN6O/c15-9-3-7(1-2-10(9)16)5-21-14(23)22-12-4-11(17)8(6-20-12)13(18)19/h1-4,6H,5H2,(H3,18,19)(H4,17,20,21,22,23)
InChIKeyLPONARAZKMGXHE-UHFFFAOYSA-N
XLogP2.06
TPSA129.91 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-6-[(3,4-dichlorophenyl)methylcarbamoylamino]pyridine-3-carboximidate
CID 123643244
1-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 118380837
1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
2-amino-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 114923313
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
CID 107654630
1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 121416450
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567
1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 62531746
5,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 62537774
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea (CID 135293249) is 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea is [H]/N=C(\N)c1cnc(NC(=O)NCc2ccc(F)c(Cl)c2)cc1N.
What is the InChIKey of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea?
The InChIKey is LPONARAZKMGXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN6O/c15-9-3-7(1-2-10(9)16)5-21-14(23)22-12-4-11(17)8(6-20-12)13(18)19/h1-4,6H,5H2,(H3,18,19)(H4,17,20,21,22,23).
What are the key properties of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea?
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea has a molecular weight of 336.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea is sourced from PubChem (CID 135293249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).