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

C25H25N5O2 — CID 118240443

IUPACN-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide
SMILESCN1CCCc2c(nc(NC(=O)c3cccc4cocc34)nc2NCc2ccccc2)C1
InChIInChI=1S/C25H25N5O2/c1-30-12-6-11-20-22(14-30)27-25(28-23(20)26-13-17-7-3-2-4-8-17)29-24(31)19-10-5-9-18-15-32-16-21(18)19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H2,26,27,28,29,31)
InChIKeyWXVJMQSRVRLXLD-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.47
Rot. Bonds5

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

N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide (PubChem CID 118240443) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide
PubChem CID118240443
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide
SMILESCN1CCCc2c(nc(NC(=O)c3cccc4cocc34)nc2NCc2ccccc2)C1
InChIInChI=1S/C25H25N5O2/c1-30-12-6-11-20-22(14-30)27-25(28-23(20)26-13-17-7-3-2-4-8-17)29-24(31)19-10-5-9-18-15-32-16-21(18)19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H2,26,27,28,29,31)
InChIKeyWXVJMQSRVRLXLD-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide?
The IUPAC name of N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide (CID 118240443) is N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide is CN1CCCc2c(nc(NC(=O)c3cccc4cocc34)nc2NCc2ccccc2)C1.
What is the InChIKey of N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide?
The InChIKey is WXVJMQSRVRLXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-30-12-6-11-20-22(14-30)27-25(28-23(20)26-13-17-7-3-2-4-8-17)29-24(31)19-10-5-9-18-15-32-16-21(18)19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H2,26,27,28,29,31).
What are the key properties of N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide?
N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide is sourced from PubChem (CID 118240443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).