5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione

C19H18N4OS — CID 162728496

IUPAC5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
SMILESCOC/C=C(\N)c1c(-c2ccccc2)[nH]c(-c2cccnc2)nc1=S
InChIInChI=1S/C19H18N4OS/c1-24-11-9-15(20)16-17(13-6-3-2-4-7-13)22-18(23-19(16)25)14-8-5-10-21-12-14/h2-10,12H,11,20H2,1H3,(H,22,23,25)/b15-9-
InChIKeyHEZWHHKDEAUROT-DHDCSXOGSA-N
MW350.45 g/mol
LogP3.81
Rot. Bonds5

About 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione

5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione (PubChem CID 162728496) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
PubChem CID162728496
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
SMILESCOC/C=C(\N)c1c(-c2ccccc2)[nH]c(-c2cccnc2)nc1=S
InChIInChI=1S/C19H18N4OS/c1-24-11-9-15(20)16-17(13-6-3-2-4-7-13)22-18(23-19(16)25)14-8-5-10-21-12-14/h2-10,12H,11,20H2,1H3,(H,22,23,25)/b15-9-
InChIKeyHEZWHHKDEAUROT-DHDCSXOGSA-N
XLogP3.81
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione (CID 162728496) is 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione is COC/C=C(\N)c1c(-c2ccccc2)[nH]c(-c2cccnc2)nc1=S.
What is the InChIKey of 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione?
The InChIKey is HEZWHHKDEAUROT-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-24-11-9-15(20)16-17(13-6-3-2-4-7-13)22-18(23-19(16)25)14-8-5-10-21-12-14/h2-10,12H,11,20H2,1H3,(H,22,23,25)/b15-9-.
What are the key properties of 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione?
5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione has a molecular weight of 350.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-methoxyprop-1-enyl]-6-phenyl-2-pyridin-3-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 162728496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).