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

C14H17FN4O2 — CID 136972499

IUPAC4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCCN)c2cccc(F)c2)nc[nH]c1=O
InChIInChI=1S/C14H17FN4O2/c1-21-12-13(17-9-18-14(12)20)19(7-3-6-16)11-5-2-4-10(15)8-11/h2,4-5,8-9H,3,6-7,16H2,1H3,(H,17,18,20)
InChIKeyXYOKLBHFMQRXBG-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.40
Rot. Bonds6

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

4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136972499) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136972499
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCCN)c2cccc(F)c2)nc[nH]c1=O
InChIInChI=1S/C14H17FN4O2/c1-21-12-13(17-9-18-14(12)20)19(7-3-6-16)11-5-2-4-10(15)8-11/h2,4-5,8-9H,3,6-7,16H2,1H3,(H,17,18,20)
InChIKeyXYOKLBHFMQRXBG-UHFFFAOYSA-N
XLogP1.40
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one (CID 136972499) is 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(CCCN)c2cccc(F)c2)nc[nH]c1=O.
What is the InChIKey of 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is XYOKLBHFMQRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-21-12-13(17-9-18-14(12)20)19(7-3-6-16)11-5-2-4-10(15)8-11/h2,4-5,8-9H,3,6-7,16H2,1H3,(H,17,18,20).
What are the key properties of 4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one?
4-[N-(3-aminopropyl)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 292.31 g/mol, XLogP of 1.40, 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)-3-fluoroanilino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136972499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).