N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine

C21H32N4OS — CID 146186623

IUPACN-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine
SMILESC=C(OCC)C1=C(CN(CCC)C(CC)C(=C)C)NC(c2nccs2)=NC1
InChIInChI=1S/C21H32N4OS/c1-7-11-25(19(8-2)15(4)5)14-18-17(16(6)26-9-3)13-23-20(24-18)21-22-10-12-27-21/h10,12,19H,4,6-9,11,13-14H2,1-3,5H3,(H,23,24)
InChIKeyNYUOEUBMTWZLRU-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.36
Rot. Bonds11

About N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine

N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine (PubChem CID 146186623) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine.

Molecular Properties

Compound NameN-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine
PubChem CID146186623
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC NameN-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine
SMILESC=C(OCC)C1=C(CN(CCC)C(CC)C(=C)C)NC(c2nccs2)=NC1
InChIInChI=1S/C21H32N4OS/c1-7-11-25(19(8-2)15(4)5)14-18-17(16(6)26-9-3)13-23-20(24-18)21-22-10-12-27-21/h10,12,19H,4,6-9,11,13-14H2,1-3,5H3,(H,23,24)
InChIKeyNYUOEUBMTWZLRU-UHFFFAOYSA-N
XLogP4.36
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine?
The IUPAC name of N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine (CID 146186623) is N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine.
What is the SMILES notation for N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine?
The canonical SMILES for N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine is C=C(OCC)C1=C(CN(CCC)C(CC)C(=C)C)NC(c2nccs2)=NC1.
What is the InChIKey of N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine?
The InChIKey is NYUOEUBMTWZLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-7-11-25(19(8-2)15(4)5)14-18-17(16(6)26-9-3)13-23-20(24-18)21-22-10-12-27-21/h10,12,19H,4,6-9,11,13-14H2,1-3,5H3,(H,23,24).
What are the key properties of N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine?
N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine has a molecular weight of 388.58 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-ethoxyethenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-N-propylpent-1-en-3-amine is sourced from PubChem (CID 146186623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).