(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide

C13H15N5O2 — CID 108839275

IUPAC(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncccn1)C(=O)NCC1CCCO1
InChIInChI=1S/C13H15N5O2/c14-7-10(8-18-13-15-4-2-5-16-13)12(19)17-9-11-3-1-6-20-11/h2,4-5,8,11H,1,3,6,9H2,(H,17,19)(H,15,16,18)/b10-8-
InChIKeyGHPUZHNVLSTFOB-NTMALXAHSA-N
MW273.30 g/mol
LogP0.59
Rot. Bonds5

About (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide

(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide (PubChem CID 108839275) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
PubChem CID108839275
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncccn1)C(=O)NCC1CCCO1
InChIInChI=1S/C13H15N5O2/c14-7-10(8-18-13-15-4-2-5-16-13)12(19)17-9-11-3-1-6-20-11/h2,4-5,8,11H,1,3,6,9H2,(H,17,19)(H,15,16,18)/b10-8-
InChIKeyGHPUZHNVLSTFOB-NTMALXAHSA-N
XLogP0.59
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108839145
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839374
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pentylamino)prop-2-enamide
CID 108839283

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide (CID 108839275) is (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide is N#C/C(=C/Nc1ncccn1)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide?
The InChIKey is GHPUZHNVLSTFOB-NTMALXAHSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-7-10(8-18-13-15-4-2-5-16-13)12(19)17-9-11-3-1-6-20-11/h2,4-5,8,11H,1,3,6,9H2,(H,17,19)(H,15,16,18)/b10-8-.
What are the key properties of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide?
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide has a molecular weight of 273.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108839275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).