2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one

C19H16N4OS — CID 135463192

IUPAC2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Nc2nc3ccccc3s2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H16N4OS/c1-12-14(11-13-7-3-2-4-8-13)17(24)22-18(20-12)23-19-21-15-9-5-6-10-16(15)25-19/h2-10H,11H2,1H3,(H2,20,21,22,23,24)
InChIKeyIFRGPPGBDPAJAF-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.02
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one

2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135463192) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135463192
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Nc2nc3ccccc3s2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H16N4OS/c1-12-14(11-13-7-3-2-4-8-13)17(24)22-18(20-12)23-19-21-15-9-5-6-10-16(15)25-19/h2-10H,11H2,1H3,(H2,20,21,22,23,24)
InChIKeyIFRGPPGBDPAJAF-UHFFFAOYSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-anilino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135645206
5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one
CID 135633224
5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
CID 136779025
2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one
CID 135417601
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 86768157
2-anilino-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135645205
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135401699
5-benzyl-2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135602403
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
5-benzyl-2-cyclopropyl-4-methyl-1H-pyrimidin-6-one
CID 136910492

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one (CID 135463192) is 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one is Cc1nc(Nc2nc3ccccc3s2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is IFRGPPGBDPAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-12-14(11-13-7-3-2-4-8-13)17(24)22-18(20-12)23-19-21-15-9-5-6-10-16(15)25-19/h2-10H,11H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one?
2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 348.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135463192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).