4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide

C20H27N7O2 — CID 89416778

IUPAC4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O
InChIInChI=1S/C20H27N7O2/c21-9-12-29-15-7-5-14(6-8-15)24-19-17(18(23)28)16(13-22)25-20(26-19)27-10-3-1-2-4-11-27/h5-8,13,22H,1-4,9-12,21H2,(H2,23,28)(H,24,25,26)/b22-13+
InChIKeyBDKCJURYCPGCFH-LPYMAVHISA-N
MW397.48 g/mol
LogP2.03
Rot. Bonds8

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

4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416778) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416778
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O
InChIInChI=1S/C20H27N7O2/c21-9-12-29-15-7-5-14(6-8-15)24-19-17(18(23)28)16(13-22)25-20(26-19)27-10-3-1-2-4-11-27/h5-8,13,22H,1-4,9-12,21H2,(H2,23,28)(H,24,25,26)/b22-13+
InChIKeyBDKCJURYCPGCFH-LPYMAVHISA-N
XLogP2.03
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide (CID 89416778) is 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O.
What is the InChIKey of 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is BDKCJURYCPGCFH-LPYMAVHISA-N. The full InChI is InChI=1S/C20H27N7O2/c21-9-12-29-15-7-5-14(6-8-15)24-19-17(18(23)28)16(13-22)25-20(26-19)27-10-3-1-2-4-11-27/h5-8,13,22H,1-4,9-12,21H2,(H2,23,28)(H,24,25,26)/b22-13+.
What are the key properties of 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide?
4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)anilino]-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).