(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine

C13H19FN4O2 — CID 134254328

IUPAC(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine
SMILESCOC1CCN(c2ncc(OC/C(=C/F)CN)cn2)C1
InChIInChI=1S/C13H19FN4O2/c1-19-11-2-3-18(8-11)13-16-6-12(7-17-13)20-9-10(4-14)5-15/h4,6-7,11H,2-3,5,8-9,15H2,1H3/b10-4+
InChIKeyJXYUYCVRGOBMGR-ONNFQVAWSA-N
MW282.32 g/mol
LogP0.89
Rot. Bonds6

About (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine (PubChem CID 134254328) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine
PubChem CID134254328
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Name(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine
SMILESCOC1CCN(c2ncc(OC/C(=C/F)CN)cn2)C1
InChIInChI=1S/C13H19FN4O2/c1-19-11-2-3-18(8-11)13-16-6-12(7-17-13)20-9-10(4-14)5-15/h4,6-7,11H,2-3,5,8-9,15H2,1H3/b10-4+
InChIKeyJXYUYCVRGOBMGR-ONNFQVAWSA-N
XLogP0.89
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 162003231
(3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one
CID 138612635
1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 135356590
2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine
CID 175172248
(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 138612601
tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 134254325
2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride
CID 135356422
5-chloro-2-(3-methoxypyrrolidin-1-yl)pyrimidine
CID 126853062
(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 103536011
tert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 175182013
1-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]-N-methylmethanamine
CID 103535803
tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 134254316

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine (CID 134254328) is (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine is COC1CCN(c2ncc(OC/C(=C/F)CN)cn2)C1.
What is the InChIKey of (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine?
The InChIKey is JXYUYCVRGOBMGR-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-19-11-2-3-18(8-11)13-16-6-12(7-17-13)20-9-10(4-14)5-15/h4,6-7,11H,2-3,5,8-9,15H2,1H3/b10-4+.
What are the key properties of (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine has a molecular weight of 282.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine is sourced from PubChem (CID 134254328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).