N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide

C25H25N5O2 — CID 118239969

IUPACN-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
SMILESCN1CCCCc2nc(NC(=O)c3cccc4cocc34)nc(NCc3ccccc3)c21
InChIInChI=1S/C25H25N5O2/c1-30-13-6-5-12-21-22(30)23(26-14-17-8-3-2-4-9-17)28-25(27-21)29-24(31)19-11-7-10-18-15-32-16-20(18)19/h2-4,7-11,15-16H,5-6,12-14H2,1H3,(H2,26,27,28,29,31)
InChIKeyIXBLSYHPRIBFGZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.86
Rot. Bonds5

About N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide

N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide (PubChem CID 118239969) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
PubChem CID118239969
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
SMILESCN1CCCCc2nc(NC(=O)c3cccc4cocc34)nc(NCc3ccccc3)c21
InChIInChI=1S/C25H25N5O2/c1-30-13-6-5-12-21-22(30)23(26-14-17-8-3-2-4-9-17)28-25(27-21)29-24(31)19-11-7-10-18-15-32-16-20(18)19/h2-4,7-11,15-16H,5-6,12-14H2,1H3,(H2,26,27,28,29,31)
InChIKeyIXBLSYHPRIBFGZ-UHFFFAOYSA-N
XLogP4.86
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide?
The IUPAC name of N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide (CID 118239969) is N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide is CN1CCCCc2nc(NC(=O)c3cccc4cocc34)nc(NCc3ccccc3)c21.
What is the InChIKey of N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide?
The InChIKey is IXBLSYHPRIBFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-30-13-6-5-12-21-22(30)23(26-14-17-8-3-2-4-9-17)28-25(27-21)29-24(31)19-11-7-10-18-15-32-16-20(18)19/h2-4,7-11,15-16H,5-6,12-14H2,1H3,(H2,26,27,28,29,31).
What are the key properties of N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide?
N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide is sourced from PubChem (CID 118239969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).