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

C18H18N6O2 — CID 56916558

IUPACfuran-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccco1)N1CCc2ncnc(NCc3ccncn3)c2CC1
InChIInChI=1S/C18H18N6O2/c25-18(16-2-1-9-26-16)24-7-4-14-15(5-8-24)22-12-23-17(14)20-10-13-3-6-19-11-21-13/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,20,22,23)
InChIKeyDFLZORAIXWAROI-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.71
Rot. Bonds4

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

furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 56916558) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID56916558
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Namefuran-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccco1)N1CCc2ncnc(NCc3ccncn3)c2CC1
InChIInChI=1S/C18H18N6O2/c25-18(16-2-1-9-26-16)24-7-4-14-15(5-8-24)22-12-23-17(14)20-10-13-3-6-19-11-21-13/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,20,22,23)
InChIKeyDFLZORAIXWAROI-UHFFFAOYSA-N
XLogP1.71
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
CID 97381457
[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
CID 97462108
[(3R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95111508
4-(furan-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706346
1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
CID 56909211
[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
CID 97404919
furan-2-yl-[4-[5-(pyridin-2-ylmethylamino)pyrazine-2-carbonyl]piperazin-1-yl]methanone
CID 109283092
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 97413499
6-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 109121393
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 110679021
6-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109158129

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 56916558) is furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is O=C(c1ccco1)N1CCc2ncnc(NCc3ccncn3)c2CC1.
What is the InChIKey of furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is DFLZORAIXWAROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c25-18(16-2-1-9-26-16)24-7-4-14-15(5-8-24)22-12-23-17(14)20-10-13-3-6-19-11-21-13/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,20,22,23).
What are the key properties of furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 350.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 56916558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).