2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine

C19H27N7O — CID 134389867

IUPAC2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine
SMILESC=C/C(=C\C=C(/C)n1cc2cc(C)[nH]c2nc1=O)CNCCCN=C(N)N
InChIInChI=1S/C19H27N7O/c1-4-15(11-22-8-5-9-23-18(20)21)7-6-14(3)26-12-16-10-13(2)24-17(16)25-19(26)27/h4,6-7,10,12,22H,1,5,8-9,11H2,2-3H3,(H4,20,21,23)(H,24,25,27)/b14-6+,15-7+
InChIKeyUIGHGQHLCWZEPM-MKFXEVHTSA-N
MW369.47 g/mol
LogP1.26
Rot. Bonds9

About 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine

2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine (PubChem CID 134389867) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine
PubChem CID134389867
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine
SMILESC=C/C(=C\C=C(/C)n1cc2cc(C)[nH]c2nc1=O)CNCCCN=C(N)N
InChIInChI=1S/C19H27N7O/c1-4-15(11-22-8-5-9-23-18(20)21)7-6-14(3)26-12-16-10-13(2)24-17(16)25-19(26)27/h4,6-7,10,12,22H,1,5,8-9,11H2,2-3H3,(H4,20,21,23)(H,24,25,27)/b14-6+,15-7+
InChIKeyUIGHGQHLCWZEPM-MKFXEVHTSA-N
XLogP1.26
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.26
H-Bond Donors ≤ 54
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine (CID 134389867) is 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine is C=C/C(=C\C=C(/C)n1cc2cc(C)[nH]c2nc1=O)CNCCCN=C(N)N.
What is the InChIKey of 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine?
The InChIKey is UIGHGQHLCWZEPM-MKFXEVHTSA-N. The full InChI is InChI=1S/C19H27N7O/c1-4-15(11-22-8-5-9-23-18(20)21)7-6-14(3)26-12-16-10-13(2)24-17(16)25-19(26)27/h4,6-7,10,12,22H,1,5,8-9,11H2,2-3H3,(H4,20,21,23)(H,24,25,27)/b14-6+,15-7+.
What are the key properties of 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine?
2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine has a molecular weight of 369.47 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2E,4E)-2-ethenyl-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)hexa-2,4-dienyl]amino]propyl]guanidine is sourced from PubChem (CID 134389867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).