6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

C20H17ClN4S — CID 123180881

IUPAC6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)CC(c2ccc(Cl)cc2)S1
InChIInChI=1S/C20H17ClN4S/c21-17-6-4-13(5-7-17)19-9-18(25-20(22)26-19)15-3-1-2-14(8-15)16-10-23-12-24-11-16/h1-8,10-12,18-19H,9H2,(H2,22,25)
InChIKeyTYAPUGPHRRXYBP-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.03
Rot. Bonds3

About 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine (PubChem CID 123180881) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
PubChem CID123180881
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)CC(c2ccc(Cl)cc2)S1
InChIInChI=1S/C20H17ClN4S/c21-17-6-4-13(5-7-17)19-9-18(25-20(22)26-19)15-3-1-2-14(8-15)16-10-23-12-24-11-16/h1-8,10-12,18-19H,9H2,(H2,22,25)
InChIKeyTYAPUGPHRRXYBP-UHFFFAOYSA-N
XLogP5.03
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine?
The IUPAC name of 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine (CID 123180881) is 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine?
The canonical SMILES for 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine is NC1=NC(c2cccc(-c3cncnc3)c2)CC(c2ccc(Cl)cc2)S1.
What is the InChIKey of 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine?
The InChIKey is TYAPUGPHRRXYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S/c21-17-6-4-13(5-7-17)19-9-18(25-20(22)26-19)15-3-1-2-14(8-15)16-10-23-12-24-11-16/h1-8,10-12,18-19H,9H2,(H2,22,25).
What are the key properties of 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine?
6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine has a molecular weight of 380.90 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine is sourced from PubChem (CID 123180881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).