2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine

C19H36N10O — CID 89495139

IUPAC2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine
SMILESCc1ncc(N2CCC(CN(CCCN=C(N)N)CCCN=C(N)N)CC2)c(=O)[nH]1
InChIInChI=1S/C19H36N10O/c1-14-26-12-16(17(30)27-14)29-10-4-15(5-11-29)13-28(8-2-6-24-18(20)21)9-3-7-25-19(22)23/h12,15H,2-11,13H2,1H3,(H4,20,21,24)(H4,22,23,25)(H,26,27,30)
InChIKeyPNSYOWDMHYTFAM-UHFFFAOYSA-N
MW420.57 g/mol
LogP-1.08
Rot. Bonds11

About 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine

2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine (PubChem CID 89495139) has the molecular formula C19H36N10O and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine
PubChem CID89495139
Molecular FormulaC19H36N10O
Molecular Weight420.57 g/mol
Exact Mass420.31
IUPAC Name2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine
SMILESCc1ncc(N2CCC(CN(CCCN=C(N)N)CCCN=C(N)N)CC2)c(=O)[nH]1
InChIInChI=1S/C19H36N10O/c1-14-26-12-16(17(30)27-14)29-10-4-15(5-11-29)13-28(8-2-6-24-18(20)21)9-3-7-25-19(22)23/h12,15H,2-11,13H2,1H3,(H4,20,21,24)(H4,22,23,25)(H,26,27,30)
InChIKeyPNSYOWDMHYTFAM-UHFFFAOYSA-N
XLogP-1.08
TPSA181.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine (CID 89495139) is 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine is Cc1ncc(N2CCC(CN(CCCN=C(N)N)CCCN=C(N)N)CC2)c(=O)[nH]1.
What is the InChIKey of 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine?
The InChIKey is PNSYOWDMHYTFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N10O/c1-14-26-12-16(17(30)27-14)29-10-4-15(5-11-29)13-28(8-2-6-24-18(20)21)9-3-7-25-19(22)23/h12,15H,2-11,13H2,1H3,(H4,20,21,24)(H4,22,23,25)(H,26,27,30).
What are the key properties of 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine?
2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine has a molecular weight of 420.57 g/mol, XLogP of -1.08, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(diaminomethylideneamino)propyl-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl]amino]propyl]guanidine is sourced from PubChem (CID 89495139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).