2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C21H26N10O3 — CID 123359759

IUPAC2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(-c3nnn(CC(O)O)n3)cc2)c1C(N)=O
InChIInChI=1S/C21H26N10O3/c22-11-15-17(18(23)34)20(26-21(25-15)30-9-3-1-2-4-10-30)24-14-7-5-13(6-8-14)19-27-29-31(28-19)12-16(32)33/h5-8,11,16,22,32-33H,1-4,9-10,12H2,(H2,23,34)(H,24,25,26)/b22-11+
InChIKeyLYSLJCLHQQEZBJ-SSDVNMTOSA-N
MW466.51 g/mol
LogP0.66
Rot. Bonds8

About 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 123359759) has the molecular formula C21H26N10O3 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID123359759
Molecular FormulaC21H26N10O3
Molecular Weight466.51 g/mol
Exact Mass466.22
IUPAC Name2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(-c3nnn(CC(O)O)n3)cc2)c1C(N)=O
InChIInChI=1S/C21H26N10O3/c22-11-15-17(18(23)34)20(26-21(25-15)30-9-3-1-2-4-10-30)24-14-7-5-13(6-8-14)19-27-29-31(28-19)12-16(32)33/h5-8,11,16,22,32-33H,1-4,9-10,12H2,(H2,23,34)(H,24,25,26)/b22-11+
InChIKeyLYSLJCLHQQEZBJ-SSDVNMTOSA-N
XLogP0.66
TPSA192.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 123359759) is 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(-c3nnn(CC(O)O)n3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is LYSLJCLHQQEZBJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H26N10O3/c22-11-15-17(18(23)34)20(26-21(25-15)30-9-3-1-2-4-10-30)24-14-7-5-13(6-8-14)19-27-29-31(28-19)12-16(32)33/h5-8,11,16,22,32-33H,1-4,9-10,12H2,(H2,23,34)(H,24,25,26)/b22-11+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 0.66, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 123359759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).