3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C19H24ClN7O2S — CID 59750587

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC(=O)CSc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C19H24ClN7O2S/c1-11(28)10-30-13-7-5-12(6-8-13)4-2-3-9-24-19(23)27-18(29)14-16(21)26-17(22)15(20)25-14/h5-8H,2-4,9-10H2,1H3,(H4,21,22,26)(H3,23,24,27,29)
InChIKeyRPDRKCNOJFZXHM-UHFFFAOYSA-N
MW449.97 g/mol
LogP2.04
Rot. Bonds9

About 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59750587) has the molecular formula C19H24ClN7O2S and a molecular weight of 449.97 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59750587
Molecular FormulaC19H24ClN7O2S
Molecular Weight449.97 g/mol
Exact Mass449.14
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC(=O)CSc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C19H24ClN7O2S/c1-11(28)10-30-13-7-5-12(6-8-13)4-2-3-9-24-19(23)27-18(29)14-16(21)26-17(22)15(20)25-14/h5-8H,2-4,9-10H2,1H3,(H4,21,22,26)(H3,23,24,27,29)
InChIKeyRPDRKCNOJFZXHM-UHFFFAOYSA-N
XLogP2.04
TPSA162.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.97
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59750587) is 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CC(=O)CSc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is RPDRKCNOJFZXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O2S/c1-11(28)10-30-13-7-5-12(6-8-13)4-2-3-9-24-19(23)27-18(29)14-16(21)26-17(22)15(20)25-14/h5-8H,2-4,9-10H2,1H3,(H4,21,22,26)(H3,23,24,27,29).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 449.97 g/mol, XLogP of 2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59750587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).