4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one

C9H14F2N4O2 — CID 136932126

IUPAC4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCN)CC(F)F)nc[nH]c1=O
InChIInChI=1S/C9H14F2N4O2/c1-17-7-8(13-5-14-9(7)16)15(3-2-12)4-6(10)11/h5-6H,2-4,12H2,1H3,(H,13,14,16)
InChIKeyDYXLMYMASGMWKI-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.19
Rot. Bonds6

About 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136932126) has the molecular formula C9H14F2N4O2 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136932126
Molecular FormulaC9H14F2N4O2
Molecular Weight248.23 g/mol
Exact Mass248.11
IUPAC Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCN)CC(F)F)nc[nH]c1=O
InChIInChI=1S/C9H14F2N4O2/c1-17-7-8(13-5-14-9(7)16)15(3-2-12)4-6(10)11/h5-6H,2-4,12H2,1H3,(H,13,14,16)
InChIKeyDYXLMYMASGMWKI-UHFFFAOYSA-N
XLogP-0.19
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136932126) is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(CCN)CC(F)F)nc[nH]c1=O.
What is the InChIKey of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is DYXLMYMASGMWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O2/c1-17-7-8(13-5-14-9(7)16)15(3-2-12)4-6(10)11/h5-6H,2-4,12H2,1H3,(H,13,14,16).
What are the key properties of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 248.23 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136932126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).