N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide

C19H25N5O2 — CID 56913953

IUPACN-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(c2nc(-c3ccco3)nc3c2CCNCC3)C1
InChIInChI=1S/C19H25N5O2/c1-2-21-19(25)13-7-10-24(12-13)18-14-5-8-20-9-6-15(14)22-17(23-18)16-4-3-11-26-16/h3-4,11,13,20H,2,5-10,12H2,1H3,(H,21,25)
InChIKeyUIHRVYORCJLEST-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.39
Rot. Bonds4

About N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide

N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 56913953) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide
PubChem CID56913953
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC NameN-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(c2nc(-c3ccco3)nc3c2CCNCC3)C1
InChIInChI=1S/C19H25N5O2/c1-2-21-19(25)13-7-10-24(12-13)18-14-5-8-20-9-6-15(14)22-17(23-18)16-4-3-11-26-16/h3-4,11,13,20H,2,5-10,12H2,1H3,(H,21,25)
InChIKeyUIHRVYORCJLEST-UHFFFAOYSA-N
XLogP1.39
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide (CID 56913953) is N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide is CCNC(=O)C1CCN(c2nc(-c3ccco3)nc3c2CCNCC3)C1.
What is the InChIKey of N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is UIHRVYORCJLEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-2-21-19(25)13-7-10-24(12-13)18-14-5-8-20-9-6-15(14)22-17(23-18)16-4-3-11-26-16/h3-4,11,13,20H,2,5-10,12H2,1H3,(H,21,25).
What are the key properties of N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide?
N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 56913953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).