furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C19H19N5O2 — CID 56885117

IUPACfuran-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccoc1)N1CCc2ncnc(NCc3ccccn3)c2CC1
InChIInChI=1S/C19H19N5O2/c25-19(14-6-10-26-12-14)24-8-4-16-17(5-9-24)22-13-23-18(16)21-11-15-3-1-2-7-20-15/h1-3,6-7,10,12-13H,4-5,8-9,11H2,(H,21,22,23)
InChIKeyMMKLLVUNOAFIII-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.32
Rot. Bonds4

About furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 56885117) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Namefuran-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID56885117
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Namefuran-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccoc1)N1CCc2ncnc(NCc3ccccn3)c2CC1
InChIInChI=1S/C19H19N5O2/c25-19(14-6-10-26-12-14)24-8-4-16-17(5-9-24)22-13-23-18(16)21-11-15-3-1-2-7-20-15/h1-3,6-7,10,12-13H,4-5,8-9,11H2,(H,21,22,23)
InChIKeyMMKLLVUNOAFIII-UHFFFAOYSA-N
XLogP2.32
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 56885117) is furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is O=C(c1ccoc1)N1CCc2ncnc(NCc3ccccn3)c2CC1.
What is the InChIKey of furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is MMKLLVUNOAFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-19(14-6-10-26-12-14)24-8-4-16-17(5-9-24)22-13-23-18(16)21-11-15-3-1-2-7-20-15/h1-3,6-7,10,12-13H,4-5,8-9,11H2,(H,21,22,23).
What are the key properties of furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 349.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 56885117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).