6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine

C21H18N4OS — CID 70976748

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@H]2CCOc3ccccc32)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H18N4OS/c1-13-23-18(14-6-7-17-20(10-14)27-12-22-17)11-21(24-13)25-16-8-9-26-19-5-3-2-4-15(16)19/h2-7,10-12,16H,8-9H2,1H3,(H,23,24,25)/t16-/m0/s1
InChIKeyHINNGMMCGIRPDK-INIZCTEOSA-N
MW374.47 g/mol
LogP5.00
Rot. Bonds3

About 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine (PubChem CID 70976748) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine
PubChem CID70976748
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@H]2CCOc3ccccc32)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H18N4OS/c1-13-23-18(14-6-7-17-20(10-14)27-12-22-17)11-21(24-13)25-16-8-9-26-19-5-3-2-4-15(16)19/h2-7,10-12,16H,8-9H2,1H3,(H,23,24,25)/t16-/m0/s1
InChIKeyHINNGMMCGIRPDK-INIZCTEOSA-N
XLogP5.00
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine (CID 70976748) is 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine is Cc1nc(N[C@H]2CCOc3ccccc32)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine?
The InChIKey is HINNGMMCGIRPDK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-13-23-18(14-6-7-17-20(10-14)27-12-22-17)11-21(24-13)25-16-8-9-26-19-5-3-2-4-15(16)19/h2-7,10-12,16H,8-9H2,1H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine has a molecular weight of 374.47 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70976748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).