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

C23H26N8O2 — CID 167516849

IUPAC4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
SMILESCc1nc(-c2cnc(Nc3ccc(C(N)=O)c(C)c3)nc2N)n[nH]1.OCCc1ccccc1
InChIInChI=1S/C15H16N8O.C8H10O/c1-7-5-9(3-4-10(7)13(17)24)20-15-18-6-11(12(16)21-15)14-19-8(2)22-23-14;9-7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H2,17,24)(H,19,22,23)(H3,16,18,20,21);1-5,9H,6-7H2
InChIKeyKIHKRSDPASEEHC-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.52
Rot. Bonds6

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

4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol (PubChem CID 167516849) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol.

Molecular Properties

Compound Name4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
PubChem CID167516849
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
SMILESCc1nc(-c2cnc(Nc3ccc(C(N)=O)c(C)c3)nc2N)n[nH]1.OCCc1ccccc1
InChIInChI=1S/C15H16N8O.C8H10O/c1-7-5-9(3-4-10(7)13(17)24)20-15-18-6-11(12(16)21-15)14-19-8(2)22-23-14;9-7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H2,17,24)(H,19,22,23)(H3,16,18,20,21);1-5,9H,6-7H2
InChIKeyKIHKRSDPASEEHC-UHFFFAOYSA-N
XLogP2.52
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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]-2-methylbenzamide;2-phenylethanol
CID 167516968
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
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
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
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
4-(benzylamino)-2-[4-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide
CID 44561384
4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide
CID 167517424
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol?
The IUPAC name of 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol (CID 167516849) is 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol.
What is the SMILES notation for 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol?
The canonical SMILES for 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol is Cc1nc(-c2cnc(Nc3ccc(C(N)=O)c(C)c3)nc2N)n[nH]1.OCCc1ccccc1.
What is the InChIKey of 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol?
The InChIKey is KIHKRSDPASEEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O.C8H10O/c1-7-5-9(3-4-10(7)13(17)24)20-15-18-6-11(12(16)21-15)14-19-8(2)22-23-14;9-7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H2,17,24)(H,19,22,23)(H3,16,18,20,21);1-5,9H,6-7H2.
What are the key properties of 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol?
4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol has a molecular weight of 446.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol is sourced from PubChem (CID 167516849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).