2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine

C15H20N6O — CID 66581808

IUPAC2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-c2cnc[nH]c2=O)cc1
InChIInChI=1S/C15H20N6O/c16-15(17)20-7-1-6-18-8-11-2-4-12(5-3-11)13-9-19-10-21-14(13)22/h2-5,9-10,18H,1,6-8H2,(H4,16,17,20)(H,19,21,22)
InChIKeyMPIJDFLIPIIKFA-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.19
Rot. Bonds7

About 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine

2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 66581808) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
PubChem CID66581808
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-c2cnc[nH]c2=O)cc1
InChIInChI=1S/C15H20N6O/c16-15(17)20-7-1-6-18-8-11-2-4-12(5-3-11)13-9-19-10-21-14(13)22/h2-5,9-10,18H,1,6-8H2,(H4,16,17,20)(H,19,21,22)
InChIKeyMPIJDFLIPIIKFA-UHFFFAOYSA-N
XLogP0.19
TPSA122.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine
CID 118857796
2-[4-[(4-phenylphenyl)methylamino]butyl]guanidine;dihydrochloride
CID 90665177
4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid
CID 137006971
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 53378658
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea
CID 118591664
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea
CID 66582229
1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161346303
1-[2-(3-amino-2,2-difluoropropoxy)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161273873
1-[2-(3-aminopropoxy)-4-chlorophenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 158018518
5-(4-bromophenyl)-1H-pyrimidin-6-one
CID 106517913
1-[2-(3-aminopropoxy)-5-propan-2-ylphenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161182988

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine (CID 66581808) is 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-c2cnc[nH]c2=O)cc1.
What is the InChIKey of 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is MPIJDFLIPIIKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c16-15(17)20-7-1-6-18-8-11-2-4-12(5-3-11)13-9-19-10-21-14(13)22/h2-5,9-10,18H,1,6-8H2,(H4,16,17,20)(H,19,21,22).
What are the key properties of 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 300.37 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).