4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one

C14H18N4O2 — CID 136972441

IUPAC4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCCN)c2ccccc2)nc[nH]c1=O
InChIInChI=1S/C14H18N4O2/c1-20-12-13(16-10-17-14(12)19)18(9-5-8-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,15H2,1H3,(H,16,17,19)
InChIKeyTVBRDKDOMZYSDR-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.27
Rot. Bonds6

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

4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136972441) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136972441
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCCN)c2ccccc2)nc[nH]c1=O
InChIInChI=1S/C14H18N4O2/c1-20-12-13(16-10-17-14(12)19)18(9-5-8-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,15H2,1H3,(H,16,17,19)
InChIKeyTVBRDKDOMZYSDR-UHFFFAOYSA-N
XLogP1.27
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one (CID 136972441) is 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(CCCN)c2ccccc2)nc[nH]c1=O.
What is the InChIKey of 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is TVBRDKDOMZYSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-20-12-13(16-10-17-14(12)19)18(9-5-8-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,15H2,1H3,(H,16,17,19).
What are the key properties of 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one?
4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 274.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-aminopropyl)anilino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136972441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).