1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite

C13H18FN5O2 — CID 178164122

IUPAC1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite
SMILES[H]/N=c1/c(OC(C)C)c(-c2cnn(C(C)OF)c2)ncn1C
InChIInChI=1S/C13H18FN5O2/c1-8(2)20-12-11(16-7-18(4)13(12)15)10-5-17-19(6-10)9(3)21-14/h5-9,15H,1-4H3/b15-13-
InChIKeyATKKVWXPDVZVQX-SQFISAMPSA-N
MW295.32 g/mol
LogP1.97
Rot. Bonds5

About 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite

1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite (PubChem CID 178164122) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite.

Molecular Properties

Compound Name1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite
PubChem CID178164122
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite
SMILES[H]/N=c1/c(OC(C)C)c(-c2cnn(C(C)OF)c2)ncn1C
InChIInChI=1S/C13H18FN5O2/c1-8(2)20-12-11(16-7-18(4)13(12)15)10-5-17-19(6-10)9(3)21-14/h5-9,15H,1-4H3/b15-13-
InChIKeyATKKVWXPDVZVQX-SQFISAMPSA-N
XLogP1.97
TPSA77.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite?
The IUPAC name of 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite (CID 178164122) is 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite.
What is the SMILES notation for 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite?
The canonical SMILES for 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite is [H]/N=c1/c(OC(C)C)c(-c2cnn(C(C)OF)c2)ncn1C.
What is the InChIKey of 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite?
The InChIKey is ATKKVWXPDVZVQX-SQFISAMPSA-N. The full InChI is InChI=1S/C13H18FN5O2/c1-8(2)20-12-11(16-7-18(4)13(12)15)10-5-17-19(6-10)9(3)21-14/h5-9,15H,1-4H3/b15-13-.
What are the key properties of 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite?
1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite has a molecular weight of 295.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-imino-1-methyl-5-propan-2-yloxypyrimidin-4-yl)pyrazol-1-yl]ethyl hypofluorite is sourced from PubChem (CID 178164122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).