5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine

C18H21N7O2S — CID 167516560

IUPAC5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine
SMILESCN(C)Cc1noc(-c2cnc(Nc3ccc4c(c3)CCCS4=O)nc2N)n1
InChIInChI=1S/C18H21N7O2S/c1-25(2)10-15-22-17(27-24-15)13-9-20-18(23-16(13)19)21-12-5-6-14-11(8-12)4-3-7-28(14)26/h5-6,8-9H,3-4,7,10H2,1-2H3,(H3,19,20,21,23)
InChIKeyRDXCUNCMRNZGHZ-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.97
Rot. Bonds5

About 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine

5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine (PubChem CID 167516560) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine
PubChem CID167516560
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine
SMILESCN(C)Cc1noc(-c2cnc(Nc3ccc4c(c3)CCCS4=O)nc2N)n1
InChIInChI=1S/C18H21N7O2S/c1-25(2)10-15-22-17(27-24-15)13-9-20-18(23-16(13)19)21-12-5-6-14-11(8-12)4-3-7-28(14)26/h5-6,8-9H,3-4,7,10H2,1-2H3,(H3,19,20,21,23)
InChIKeyRDXCUNCMRNZGHZ-UHFFFAOYSA-N
XLogP1.97
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 167517003
4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide
CID 167517070
5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79077569
2-N-(3-methyl-4-methylsulfonylphenyl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517555
4-[[4-amino-5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide
CID 167517039
4-[[4-amino-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 167516645
7-[[4-amino-5-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167516962
2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79078243
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 79078348
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209241
4-[[4-amino-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-chloro-N,N-dimethylbenzamide;2-phenylethanol
CID 167517035
2-amino-6-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712755

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine (CID 167516560) is 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine is CN(C)Cc1noc(-c2cnc(Nc3ccc4c(c3)CCCS4=O)nc2N)n1.
What is the InChIKey of 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine?
The InChIKey is RDXCUNCMRNZGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-25(2)10-15-22-17(27-24-15)13-9-20-18(23-16(13)19)21-12-5-6-14-11(8-12)4-3-7-28(14)26/h5-6,8-9H,3-4,7,10H2,1-2H3,(H3,19,20,21,23).
What are the key properties of 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine?
5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine has a molecular weight of 399.48 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-N-(1-oxo-3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167516560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).