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

C19H19N5O2 — CID 56902257

IUPACfuran-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccco1)N1CCc2ncnc(NCc3ccccn3)c2CC1
InChIInChI=1S/C19H19N5O2/c25-19(17-5-3-11-26-17)24-9-6-15-16(7-10-24)22-13-23-18(15)21-12-14-4-1-2-8-20-14/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,22,23)
InChIKeyHGYYQNQUPSNXTE-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.32
Rot. Bonds4

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

furan-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 56902257) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is furan-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID56902257
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Namefuran-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccco1)N1CCc2ncnc(NCc3ccccn3)c2CC1
InChIInChI=1S/C19H19N5O2/c25-19(17-5-3-11-26-17)24-9-6-15-16(7-10-24)22-13-23-18(15)21-12-14-4-1-2-8-20-14/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,22,23)
InChIKeyHGYYQNQUPSNXTE-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-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of furan-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 56902257) is furan-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for furan-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is O=C(c1ccco1)N1CCc2ncnc(NCc3ccccn3)c2CC1.
What is the InChIKey of furan-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is HGYYQNQUPSNXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-19(17-5-3-11-26-17)24-9-6-15-16(7-10-24)22-13-23-18(15)21-12-14-4-1-2-8-20-14/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,22,23).
What are the key properties of furan-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
furan-2-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-2-yl-[4-(pyridin-2-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 56902257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).