4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one

C8H11F2N3O3 — CID 136790788

IUPAC4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(O)C(F)F)nc[nH]c1=O
InChIInChI=1S/C8H11F2N3O3/c1-16-5-7(12-3-13-8(5)15)11-2-4(14)6(9)10/h3-4,6,14H,2H2,1H3,(H2,11,12,13,15)
InChIKeyYRVQQCJGZFFASS-UHFFFAOYSA-N
MW235.19 g/mol
LogP-0.18
Rot. Bonds5

About 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136790788) has the molecular formula C8H11F2N3O3 and a molecular weight of 235.19 g/mol. Its IUPAC name is 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136790788
Molecular FormulaC8H11F2N3O3
Molecular Weight235.19 g/mol
Exact Mass235.08
IUPAC Name4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(O)C(F)F)nc[nH]c1=O
InChIInChI=1S/C8H11F2N3O3/c1-16-5-7(12-3-13-8(5)15)11-2-4(14)6(9)10/h3-4,6,14H,2H2,1H3,(H2,11,12,13,15)
InChIKeyYRVQQCJGZFFASS-UHFFFAOYSA-N
XLogP-0.18
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136790788) is 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC(O)C(F)F)nc[nH]c1=O.
What is the InChIKey of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is YRVQQCJGZFFASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O3/c1-16-5-7(12-3-13-8(5)15)11-2-4(14)6(9)10/h3-4,6,14H,2H2,1H3,(H2,11,12,13,15).
What are the key properties of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 235.19 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136790788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).