5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

C21H21N5O2S — CID 70644017

IUPAC5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N)n2)cc(OC)c1
InChIInChI=1S/C21H21N5O2S/c1-12-18(20-25-16-6-4-5-7-17(16)29-20)19(22)26-21(24-12)23-11-13-8-14(27-2)10-15(9-13)28-3/h4-10H,11H2,1-3H3,(H3,22,23,24,26)
InChIKeyOEEQWRZIDOCMFN-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.27
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 70644017) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID70644017
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N)n2)cc(OC)c1
InChIInChI=1S/C21H21N5O2S/c1-12-18(20-25-16-6-4-5-7-17(16)29-20)19(22)26-21(24-12)23-11-13-8-14(27-2)10-15(9-13)28-3/h4-10H,11H2,1-3H3,(H3,22,23,24,26)
InChIKeyOEEQWRZIDOCMFN-UHFFFAOYSA-N
XLogP4.27
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine
CID 70643669
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849
2-(1,3-benzothiazol-2-yl)-3,5-dimethoxyphenol
CID 136746012
2-[(3,5-dimethoxyphenyl)methoxy]-1,3-benzothiazole
CID 162662494
1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91227729
5-(1,3-benzothiazol-2-yl)-4-N-cyclopentyl-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 142615828
2-N-[(3-methoxyphenyl)methyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 166178490
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate
CID 64898033
4-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-amine
CID 66767985
3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide
CID 2353166
(2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 70644141

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (CID 70644017) is 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is COc1cc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N)n2)cc(OC)c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is OEEQWRZIDOCMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-12-18(20-25-16-6-4-5-7-17(16)29-20)19(22)26-21(24-12)23-11-13-8-14(27-2)10-15(9-13)28-3/h4-10H,11H2,1-3H3,(H3,22,23,24,26).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 407.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 70644017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).