5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one

C14H19N5O2 — CID 136972523

IUPAC5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one
SMILESCOc1cccc(N(CCCN)c2nc[nH]c(=O)c2N)c1
InChIInChI=1S/C14H19N5O2/c1-21-11-5-2-4-10(8-11)19(7-3-6-15)13-12(16)14(20)18-9-17-13/h2,4-5,8-9H,3,6-7,15-16H2,1H3,(H,17,18,20)
InChIKeyJPLQWSWSDVKUGB-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.85
Rot. Bonds6

About 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one

5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one (PubChem CID 136972523) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one
PubChem CID136972523
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one
SMILESCOc1cccc(N(CCCN)c2nc[nH]c(=O)c2N)c1
InChIInChI=1S/C14H19N5O2/c1-21-11-5-2-4-10(8-11)19(7-3-6-15)13-12(16)14(20)18-9-17-13/h2,4-5,8-9H,3,6-7,15-16H2,1H3,(H,17,18,20)
InChIKeyJPLQWSWSDVKUGB-UHFFFAOYSA-N
XLogP0.85
TPSA110.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one (CID 136972523) is 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one is COc1cccc(N(CCCN)c2nc[nH]c(=O)c2N)c1.
What is the InChIKey of 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one?
The InChIKey is JPLQWSWSDVKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-21-11-5-2-4-10(8-11)19(7-3-6-15)13-12(16)14(20)18-9-17-13/h2,4-5,8-9H,3,6-7,15-16H2,1H3,(H,17,18,20).
What are the key properties of 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one?
5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one has a molecular weight of 289.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).