4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine

C24H21N5O2S — CID 44564954

IUPAC4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C24H21N5O2S/c1-25-24-28-18-13-20(31-3)19(30-2)12-16(18)22(29-24)26-15-10-8-14(9-11-15)23-27-17-6-4-5-7-21(17)32-23/h4-13H,1-3H3,(H2,25,26,28,29)
InChIKeyJMAGQLOPVXHYBU-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.71
Rot. Bonds6

About 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine

4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine (PubChem CID 44564954) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
PubChem CID44564954
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C24H21N5O2S/c1-25-24-28-18-13-20(31-3)19(30-2)12-16(18)22(29-24)26-15-10-8-14(9-11-15)23-27-17-6-4-5-7-21(17)32-23/h4-13H,1-3H3,(H2,25,26,28,29)
InChIKeyJMAGQLOPVXHYBU-UHFFFAOYSA-N
XLogP5.71
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The IUPAC name of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine (CID 44564954) is 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine is CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1.
What is the InChIKey of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The InChIKey is JMAGQLOPVXHYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-25-24-28-18-13-20(31-3)19(30-2)12-16(18)22(29-24)26-15-10-8-14(9-11-15)23-27-17-6-4-5-7-21(17)32-23/h4-13H,1-3H3,(H2,25,26,28,29).
What are the key properties of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine has a molecular weight of 443.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 44564954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).