4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol

C23H25N7O2S — CID 167516968

IUPAC4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
SMILESCc1nnc(-c2cnc(Nc3ccc(C(N)=O)c(C)c3)nc2N)s1.OCCc1ccccc1
InChIInChI=1S/C15H15N7OS.C8H10O/c1-7-5-9(3-4-10(7)13(17)23)19-15-18-6-11(12(16)20-15)14-22-21-8(2)24-14;9-7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H2,17,23)(H3,16,18,19,20);1-5,9H,6-7H2
InChIKeyCQVUHXZFJHLHSV-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.26
Rot. Bonds6

About 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol

4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol (PubChem CID 167516968) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol.

Molecular Properties

Compound Name4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
PubChem CID167516968
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
SMILESCc1nnc(-c2cnc(Nc3ccc(C(N)=O)c(C)c3)nc2N)s1.OCCc1ccccc1
InChIInChI=1S/C15H15N7OS.C8H10O/c1-7-5-9(3-4-10(7)13(17)23)19-15-18-6-11(12(16)20-15)14-22-21-8(2)24-14;9-7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H2,17,23)(H3,16,18,19,20);1-5,9H,6-7H2
InChIKeyCQVUHXZFJHLHSV-UHFFFAOYSA-N
XLogP3.26
TPSA152.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516849
4-[[4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516766
4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide
CID 167517548
4-[[4-amino-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide;2-phenylethanol
CID 167517391
4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol
CID 167516608
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517266
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
4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol
CID 167517117
4-[[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-chloro-N,N-dimethylbenzamide;2-phenylethanol
CID 167516913
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
5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517425

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol?
The IUPAC name of 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol (CID 167516968) is 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol.
What is the SMILES notation for 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol?
The canonical SMILES for 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol is Cc1nnc(-c2cnc(Nc3ccc(C(N)=O)c(C)c3)nc2N)s1.OCCc1ccccc1.
What is the InChIKey of 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol?
The InChIKey is CQVUHXZFJHLHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7OS.C8H10O/c1-7-5-9(3-4-10(7)13(17)23)19-15-18-6-11(12(16)20-15)14-22-21-8(2)24-14;9-7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H2,17,23)(H3,16,18,19,20);1-5,9H,6-7H2.
What are the key properties of 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol?
4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol has a molecular weight of 463.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol is sourced from PubChem (CID 167516968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).