(Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide

C16H21N3O — CID 121330178

IUPAC(Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide
SMILESC#CC/C=C\CNC(=O)C/C=C\N1CN=C(C)C=C1C
InChIInChI=1S/C16H21N3O/c1-4-5-6-7-10-17-16(20)9-8-11-19-13-18-14(2)12-15(19)3/h1,6-8,11-12H,5,9-10,13H2,2-3H3,(H,17,20)/b7-6-,11-8-
InChIKeyBDJQRTNJASHYHC-NJMVCRMVSA-N
MW271.36 g/mol
LogP2.22
Rot. Bonds6

About (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide

(Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide (PubChem CID 121330178) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide.

Molecular Properties

Compound Name(Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide
PubChem CID121330178
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide
SMILESC#CC/C=C\CNC(=O)C/C=C\N1CN=C(C)C=C1C
InChIInChI=1S/C16H21N3O/c1-4-5-6-7-10-17-16(20)9-8-11-19-13-18-14(2)12-15(19)3/h1,6-8,11-12H,5,9-10,13H2,2-3H3,(H,17,20)/b7-6-,11-8-
InChIKeyBDJQRTNJASHYHC-NJMVCRMVSA-N
XLogP2.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide?
The IUPAC name of (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide (CID 121330178) is (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide.
What is the SMILES notation for (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide?
The canonical SMILES for (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide is C#CC/C=C\CNC(=O)C/C=C\N1CN=C(C)C=C1C.
What is the InChIKey of (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide?
The InChIKey is BDJQRTNJASHYHC-NJMVCRMVSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-5-6-7-10-17-16(20)9-8-11-19-13-18-14(2)12-15(19)3/h1,6-8,11-12H,5,9-10,13H2,2-3H3,(H,17,20)/b7-6-,11-8-.
What are the key properties of (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide?
(Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide has a molecular weight of 271.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4,6-dimethyl-2H-pyrimidin-1-yl)-N-[(Z)-hex-2-en-5-ynyl]but-3-enamide is sourced from PubChem (CID 121330178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).