(5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C20H22N2O4 — CID 138616013

IUPAC(5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC#CC(C)[C@@]1(CC=C)C(=O)N(C)C(=O)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H22N2O4/c1-6-12-20(14(3)7-2)17(23)21(4)19(25)22(18(20)24)13-15-8-10-16(26-5)11-9-15/h2,6,8-11,14H,1,12-13H2,3-5H3/t14?,20-/m0/s1
InChIKeyKWJDVQNHQHPQMI-LGTGAQBVSA-N
MW354.41 g/mol
LogP2.45
Rot. Bonds6

About (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 138616013) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID138616013
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC#CC(C)[C@@]1(CC=C)C(=O)N(C)C(=O)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H22N2O4/c1-6-12-20(14(3)7-2)17(23)21(4)19(25)22(18(20)24)13-15-8-10-16(26-5)11-9-15/h2,6,8-11,14H,1,12-13H2,3-5H3/t14?,20-/m0/s1
InChIKeyKWJDVQNHQHPQMI-LGTGAQBVSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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1-but-3-enyl-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
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8-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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CID 10761993
(4R)-4-ethenyl-1-[(4-methoxyphenyl)methyl]-3-(3-methylbuta-1,2-dienyl)imidazolidin-2-one
CID 102400551
3-[(4-methoxyphenyl)methyl]-8-[1-(3-methoxyphenyl)propan-2-yl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160194
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Frequently Asked Questions

What is the IUPAC name of (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 138616013) is (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C#CC(C)[C@@]1(CC=C)C(=O)N(C)C(=O)N(Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KWJDVQNHQHPQMI-LGTGAQBVSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-6-12-20(14(3)7-2)17(23)21(4)19(25)22(18(20)24)13-15-8-10-16(26-5)11-9-15/h2,6,8-11,14H,1,12-13H2,3-5H3/t14?,20-/m0/s1.
What are the key properties of (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 354.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 138616013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).