1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea

C10H13ClF2N6O2 — CID 135293282

IUPAC1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea
SMILES[H]/N=C(\N)c1cnc(NC(=O)NCCOC(F)F)c(Cl)c1N
InChIInChI=1S/C10H13ClF2N6O2/c11-5-6(14)4(7(15)16)3-18-8(5)19-10(20)17-1-2-21-9(12)13/h3,9H,1-2H2,(H3,15,16)(H4,14,17,18,19,20)
InChIKeyBVYZHBNNUTTWQI-UHFFFAOYSA-N
MW322.70 g/mol
LogP0.96
Rot. Bonds6

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

1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea (PubChem CID 135293282) has the molecular formula C10H13ClF2N6O2 and a molecular weight of 322.70 g/mol. Its IUPAC name is 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea
PubChem CID135293282
Molecular FormulaC10H13ClF2N6O2
Molecular Weight322.70 g/mol
Exact Mass322.08
IUPAC Name1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea
SMILES[H]/N=C(\N)c1cnc(NC(=O)NCCOC(F)F)c(Cl)c1N
InChIInChI=1S/C10H13ClF2N6O2/c11-5-6(14)4(7(15)16)3-18-8(5)19-10(20)17-1-2-21-9(12)13/h3,9H,1-2H2,(H3,15,16)(H4,14,17,18,19,20)
InChIKeyBVYZHBNNUTTWQI-UHFFFAOYSA-N
XLogP0.96
TPSA139.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea?
The IUPAC name of 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea (CID 135293282) is 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea.
What is the SMILES notation for 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea?
The canonical SMILES for 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea is [H]/N=C(\N)c1cnc(NC(=O)NCCOC(F)F)c(Cl)c1N.
What is the InChIKey of 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea?
The InChIKey is BVYZHBNNUTTWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF2N6O2/c11-5-6(14)4(7(15)16)3-18-8(5)19-10(20)17-1-2-21-9(12)13/h3,9H,1-2H2,(H3,15,16)(H4,14,17,18,19,20).
What are the key properties of 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea?
1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea has a molecular weight of 322.70 g/mol, XLogP of 0.96, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea is sourced from PubChem (CID 135293282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).