(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C18H21N5O2 — CID 131944691

IUPAC(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESNc1ncc(/C=C/C(=O)N(Cc2ccncc2)CC2CCCO2)cn1
InChIInChI=1S/C18H21N5O2/c19-18-21-10-15(11-22-18)3-4-17(24)23(13-16-2-1-9-25-16)12-14-5-7-20-8-6-14/h3-8,10-11,16H,1-2,9,12-13H2,(H2,19,21,22)/b4-3+
InChIKeyZHNOEAFLBXAEED-ONEGZZNKSA-N
MW339.40 g/mol
LogP1.67
Rot. Bonds6

About (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 131944691) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID131944691
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESNc1ncc(/C=C/C(=O)N(Cc2ccncc2)CC2CCCO2)cn1
InChIInChI=1S/C18H21N5O2/c19-18-21-10-15(11-22-18)3-4-17(24)23(13-16-2-1-9-25-16)12-14-5-7-20-8-6-14/h3-8,10-11,16H,1-2,9,12-13H2,(H2,19,21,22)/b4-3+
InChIKeyZHNOEAFLBXAEED-ONEGZZNKSA-N
XLogP1.67
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66997327
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55900521
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 55413085
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 42484513
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid
CID 166275346
3-chloro-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 97347862
3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 103598167
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
CID 71915579

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 131944691) is (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is Nc1ncc(/C=C/C(=O)N(Cc2ccncc2)CC2CCCO2)cn1.
What is the InChIKey of (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is ZHNOEAFLBXAEED-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-18-21-10-15(11-22-18)3-4-17(24)23(13-16-2-1-9-25-16)12-14-5-7-20-8-6-14/h3-8,10-11,16H,1-2,9,12-13H2,(H2,19,21,22)/b4-3+.
What are the key properties of (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 339.40 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 131944691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).