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

C19H26ClN7O4 — CID 11656843

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(OC[C@@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)/t12-/m0/s1
InChIKeyNTRKMGDUWYBLMS-LBPRGKRZSA-N
MW451.92 g/mol
LogP0.09
Rot. Bonds10

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11656843) has the molecular formula C19H26ClN7O4 and a molecular weight of 451.92 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11656843
Molecular FormulaC19H26ClN7O4
Molecular Weight451.92 g/mol
Exact Mass451.17
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(OC[C@@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)/t12-/m0/s1
InChIKeyNTRKMGDUWYBLMS-LBPRGKRZSA-N
XLogP0.09
TPSA194.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11656843) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OC[C@@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is NTRKMGDUWYBLMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)/t12-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 451.92 g/mol, XLogP of 0.09, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11656843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).