2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine

C20H22N8 — CID 25187655

IUPAC2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine
SMILESC/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C)cn3)cc2)nc1
InChIInChI=1S/C20H22N8/c1-23-19(21)27-15-7-9-17(25-11-15)13-3-5-14(6-4-13)18-10-8-16(12-26-18)28-20(22)24-2/h3-12H,1-2H3,(H3,21,23,27)(H3,22,24,28)
InChIKeyXWIHGZRUULLGRF-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.52
Rot. Bonds4

About 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine

2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine (PubChem CID 25187655) has the molecular formula C20H22N8 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine
PubChem CID25187655
Molecular FormulaC20H22N8
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine
SMILESC/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C)cn3)cc2)nc1
InChIInChI=1S/C20H22N8/c1-23-19(21)27-15-7-9-17(25-11-15)13-3-5-14(6-4-13)18-10-8-16(12-26-18)28-20(22)24-2/h3-12H,1-2H3,(H3,21,23,27)(H3,22,24,28)
InChIKeyXWIHGZRUULLGRF-UHFFFAOYSA-N
XLogP2.52
TPSA126.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.52
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine?
The IUPAC name of 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine (CID 25187655) is 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine.
What is the SMILES notation for 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine?
The canonical SMILES for 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine is C/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C)cn3)cc2)nc1.
What is the InChIKey of 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine?
The InChIKey is XWIHGZRUULLGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8/c1-23-19(21)27-15-7-9-17(25-11-15)13-3-5-14(6-4-13)18-10-8-16(12-26-18)28-20(22)24-2/h3-12H,1-2H3,(H3,21,23,27)(H3,22,24,28).
What are the key properties of 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine?
2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine has a molecular weight of 374.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-[4-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]phenyl]-3-pyridinyl]guanidine is sourced from PubChem (CID 25187655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).