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

C21H21ClN8O2 — CID 167516608

IUPAC4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol
SMILESNC(=O)c1ccc(Nc2ncc(-c3ncn[nH]3)c(N)n2)cc1Cl.OCCc1ccccc1
InChIInChI=1S/C13H11ClN8O.C8H10O/c14-9-3-6(1-2-7(9)11(16)23)20-13-17-4-8(10(15)21-13)12-18-5-19-22-12;9-7-6-8-4-2-1-3-5-8/h1-5H,(H2,16,23)(H,18,19,22)(H3,15,17,20,21);1-5,9H,6-7H2
InChIKeyOGSWTMSWXQKIMM-UHFFFAOYSA-N
MW452.91 g/mol
LogP2.56
Rot. Bonds6

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

4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol (PubChem CID 167516608) has the molecular formula C21H21ClN8O2 and a molecular weight of 452.91 g/mol. Its IUPAC name is 4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol.

Molecular Properties

Compound Name4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol
PubChem CID167516608
Molecular FormulaC21H21ClN8O2
Molecular Weight452.91 g/mol
Exact Mass452.15
IUPAC Name4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol
SMILESNC(=O)c1ccc(Nc2ncc(-c3ncn[nH]3)c(N)n2)cc1Cl.OCCc1ccccc1
InChIInChI=1S/C13H11ClN8O.C8H10O/c14-9-3-6(1-2-7(9)11(16)23)20-13-17-4-8(10(15)21-13)12-18-5-19-22-12;9-7-6-8-4-2-1-3-5-8/h1-5H,(H2,16,23)(H,18,19,22)(H3,15,17,20,21);1-5,9H,6-7H2
InChIKeyOGSWTMSWXQKIMM-UHFFFAOYSA-N
XLogP2.56
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol?
The IUPAC name of 4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol (CID 167516608) is 4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol.
What is the SMILES notation for 4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol?
The canonical SMILES for 4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol is NC(=O)c1ccc(Nc2ncc(-c3ncn[nH]3)c(N)n2)cc1Cl.OCCc1ccccc1.
What is the InChIKey of 4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol?
The InChIKey is OGSWTMSWXQKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN8O.C8H10O/c14-9-3-6(1-2-7(9)11(16)23)20-13-17-4-8(10(15)21-13)12-18-5-19-22-12;9-7-6-8-4-2-1-3-5-8/h1-5H,(H2,16,23)(H,18,19,22)(H3,15,17,20,21);1-5,9H,6-7H2.
What are the key properties of 4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol?
4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol has a molecular weight of 452.91 g/mol, XLogP of 2.56, 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-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol is sourced from PubChem (CID 167516608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).